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1.
Bidhan A. Shinkre Dwayaja H. Nadkarni Samuel B. OwensJr. Gary M. Gray Sadanandan E. Velu 《Journal of chemical crystallography》2008,38(3):205-209
Abstract Details of the synthesis of the E isomer of 3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)acrylonitrile, and the X-ray crystal structures of both the E and Z isomers of this compound are presented. The E isomer crystallizes in the P21/c space group with cell parameters, a = 8.5659(17) ?, b = 16.399(3) ?, c = 11.224(2) ?, α = 90°, β = 95.27(3)°, γ = 90°and Z = 4. The Z isomer crystallizes in the Pca21 space group with cell parameters, a = 4.1223(8) ?, b = 19.113(4) ?, c = 19.453(4) ?, α = 90°, β = 90°, γ = 90° and Z = 4.
Index Abstract Synthesis of E isomer and X-ray crystal structure determination of both E and Z isomers of 3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)acrylonitrile
are presented.
相似文献
2.
Kusum Bania Rupam J. Sarma Anirban Karmakar Jubaraj B. Baruah 《Journal of chemical crystallography》2007,37(12):859-864
Abstract The crystal structures of four bis-phenols are reported to substantiate the fact that the weak interactions play a major role
in the crystal packing of bis-phenols. The reaction of 2,4-dimethylphenol with aldehydes such as 2-naphthaldehyde, terephthaldehyde
in the presence of trifluoracetic acid gave 2-[bis(2-hydroxy 3,5-dimethylphenyl)methyl]naphthalene (1) and 4-[bis(2-hydroxy 3,5-dimethylphenyl) methyl]benzaldehyde (2), respectively. The 2-[bis-(2-hydroxy 3,5-dimethylphenyl)-methyl]naphthalene (1) crystallizes in orthorhombic, Pbca, a = 11.905(3) ?, b = 18.788(5) ?, c = 18.894(5) ?, 4-[bis(2-hydroxy 3,5-dimethylphenyl)methyl] benzaldehyde (2) in monoclinic, Cc, a = 8.880(3) ?, b = 16.394(7) ?, c = 13.700(5) ?, γ = 104.542(2)°. The reaction of 2-nitrobenzaldehyde with 2,4-dimethylphenol gave 2-benzo[c] isoxazo-3-yl
4,6-dimethylphenol (3) and its crystal parameters are orthorhombic, P212121, a = 7.737(6) ?, b = 11.885(9) ?, c = 13.336(8) ?. The reaction of 2,6-dimethylphenol with 4-nitrobenzaldehyde and 2-chlorobenzaldehyde gave bis(4-hydroxy 3,5-dimethylphenyl)(4-nitrophenyl)methane
(4) and bis(4-hydroxy 3,5-dimethylphenyl)(2-chlorophenyl)methane (5), respectively. The bis(4-hydroxy 3,5dimethylphenyl)(4-nitrophenyl)methane (4) crystallizes in monoclinic, C2/c, a = 25.921(1) ?, b = 12.202(4) ?, c = 15.6084(7) ?, β = 122.172(4)°, and bis(4-hydroxy 3,5-dimethylphenyl) (2-chlorophenyl)methane crystallizes as acetonitrile
solvate (5) in triclinic, P-1, a = 12.314(3) ?, b = 14.111(3) ?, c = 15.078(5) ?, α = 98.268(2)°, β = 111.268(2)°, γ = 114.304(1)˚. The unit cell of 5 contains two pairs of crystallographically unsymmetric molecules of bis-phenols.
Index abstract The crystal structures of four bis-phenols are reported to substantiate the fact that the weak interactions plays a major
role in crystal packing and can induce symmetry non-equivalence among bis-phenols in unit cell of bis-phenols.
相似文献
3.
Poonam Kaushik Dejan-Krešimir Bučar Leonard R. MacGillivray 《Journal of chemical crystallography》2007,37(10):713-715
Abstract The crystal and molecular structure of trans-1,2-bis(2-benzothiazolyl)ethene is reported. Crystal data for 1: monoclinic, space group C 2/c, a = 24.926(3) ?, b = 4.843(1) ?, c = 11.164(1) ?, β = 105.274(5) °, V = 1300.0(3) ?3, and D
c
= 1.50 g/cm3 for Z = 4 and R = 0.028. The molecule crystallizes in the form of a colorless plate and forms one-dimensional slipped π-stacks.
Graphical Abstract The title compound crystallizes to form 1D slipped π-stacks in the solid state.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. 相似文献
4.
R. Alan Howie Marcus V. N. de Souza Camilo H. da Silva Lima James L. Wardell Solange M. S. V. Wardell 《Journal of chemical crystallography》2012,42(4):394-400
Abstract
The molecule of (E)-3-(3-MeOC6H4CH=CHCO)-benzotriazole 1-oxide, 2, has a very near planar structure, while the 2-nitrophenyl ring is rotated out of the plane of the remaining atoms in (E)-3-(2-O2NC6H4CH=CHCO)-benzotriazole 1-oxide, 1. The nitrogen oxide bond lengths in 1 and 2 are 1.258 (6) and 1.2683 (15) ?, respectively, and are in the region found for related compounds. There are no strong intermolecular hydrogen-bonds in either compound, instead there are weak C–H···O intermolecular hydrogen-bonds and π···π stacking interactions in 1, and C–H···O, C–H···π, and π···π stacking interactions in 2. Different three-dimensional arrays are generated in each case. Compound 1 crystallises in the orthorhombic space group Pna21, with a = 25.061 (2) ?, b = 3.6997 (2) ?, c = 14.2623 (12) ? and Z = 4. Compound 2 crystallises in the triclinic space group P-1, with a = 5.7297 (3) ?, b = 10.8440 (6) ?, c = 11.4965 (6) ?, α = 89.689 (3)°, β = 76.019 (3)°, γ = 75.047 (3)°, Z = 2. 相似文献5.
Irena Ćaleta Dominik Cinčić Grace Karminski-Zamola Branko Kaitner 《Journal of chemical crystallography》2008,38(10):775-780
Abstract Two novel benzothiazoles 2-chloro-N-(benzothiazol-2-yl)benzamide (1) and 2-chloro-N-(6-cyanobenzothiazol-2-yl)benzamide (2) were obtained in multistep synthesis. They were characterised by means of IR, 1H- and 13C-NMR spectroscopy and also by single-crystal X-ray diffraction. The compound 1 crystallises with triclinic space group P
, a = 9.5923(8) ?, b = 9.8583(8) ?, c = 13.8962(10) ?, α = 89.162(6)°, β = 77.741(7)°, γ = 80.064(7)°, V = 1264.5(2) ?3, Z = 4 and compound 2 crystallises as methanol solvate with monoclinic space group P 21/n, a = 7.5093(9) ?, b = 13.0211(14) ?, c = 16.032(2) ?, β = 92.717(10)°, V = 1565.9(3) ?3, Z = 4. Both crystal structures consist of discrete dimers connected into a three-dimensional network by intermolecular C–H···O
and C–H···X (X = Cl or S) hydrogen bonds and by face-to-face π–π stacking interactions.
Index Abstract The synthesis and structure of two novel N-(benzothiazol-2-yl)benzamides. Irena Ćaleta, Dominik Cinčić, GraceKarminski-Zamola and Branko Kaitner. Hydrogen bonds and
π–π interactions in N-(benzothiazol-2-yl)benzamides N-(benzothiazol-2-yl)benzamides.
相似文献
6.
Jian Li Zu-Pei Liang Cheng-Yun Wang Xi-Shi Tai 《Journal of chemical crystallography》2009,39(9):638-641
Abstract The title compound N-(2,3,4-trimethoxy-6-methylbenzylidene)-2-methyl-benzenamine (C18H21NO3, M
r = 299.36) was synthesized and characterized by elemental analysis, IR spectra and single crystal X-ray diffraction. The crystal
belongs to monoclinic, space group P21/n, with a = 7.2804(5), b = 8.5909(9), c = 26.117(3) ?, β = 92.056(2)°, V = 1,632.4(3) ?3, Z = 4, D
c = 1.218 g cm−3, λ = 0.71073 ?, μ(Mo Kα) = 0.083 mm−1, F(000) = 640. The final refinement gave R = 0.0497, wR(F
2) = 0.1157 for 2,879 observed reflections with I > 2σ(I). X-ray diffraction analysis reveals that the dihedral angle between the two phenyl rings is 25.9 (2)°. The molecule adopts
a trans configuration about the central C=N functional bond. The crystal structure is stabilized by C–H…O hydrogen bonds and π–π stacking interactions. The title compound possesses moderate antibacterial activity.
Graphical Abstract The title compound N-(2,3,4-trimethoxy-6-methylbenzylidene)-2-methyl-benzenamine (C18H21NO3, M
r = 299.36) was synthesized and characterized by elemental analysis, IR spectra and single crystal X-ray diffraction. The crystal
belongs to monoclinic, space group P21/n, with a = 7.2804(5), b = 8.5909(9), c = 26.117(3) ?, β = 92.056(2)°, V = 1,632.4(3) ?3, Z = 4, D
c = 1.218 g cm−3, λ = 0.71073 ?, μ(Mo Kα) = 0.083 mm−1, F(000) = 640. The final refinement gave R = 0.0497, wR(F
2) = 0.1157 for 2,879 observed reflections with I > 2σ(I). X-ray diffraction analysis reveals that the dihedral angle between the two phenyl rings is 25.9 (2)°. The molecule adopts
a trans configuration about the central C=N functional bond. The crystal structure is stabilized by C–H…O hydrogen bonds and π–π stacking interactions. The title compound possesses moderate antibacterial activity.
相似文献
7.
Vanessa Renee Little Hilary Jenkins Keith Vaughan 《Journal of chemical crystallography》2008,38(6):447-452
Abstract The crystal structures of methyl 4-{(E)-2-(4-methylpiperazino)-1-diazenyl}benzoate (2a) and 1,4-di[(E)-2-(2-nitrophenyl)-1-diazenyl]piperazine (3a) have been determined by single crystal X-ray diffraction analysis. The bis-triazene (3a) adopts an unusual pseudo-boat conformation in the piperazine ring, with a dihedral angle of 52.20(0.06)° between the two
planes defined within the piperazine ring. The crystal structures of 2a and 3a are compared with the structure of the triazene (4) and the closely related bis-triazene (5). The piperazine ring of 2a adopts a typical chair conformation, whereas the piperazine ring of 3a adopts an unusual boat conformation. Crystal data: 2a C13H18N4O2, monoclinic, space group P21
/n, a = 13.849(3) ?, b = 6.577(1) ?, c = 14.904(3) ?, α = 90°, β = 96.098(3)°, γ = 90° and V = 1,349.8(4) ?3, for Z = 4. 3a C16H16N8O4, triclinic, space group P-1, a = 7.6066(6) ?, b = 8.3741(7) ?, c = 14.507(1) ?, α = 78.673(1)°, β = 81.877(1)°, γ = 73.445(1)° and V = 865.0(1) ?3, for Z = 2.
Index abstract
The crystal structures of methyl 4-{(E)-2-(4-methylpiperazino)-1-diazenyl}benzoate (2a) and 1,4-di[(E)-2-(2-nitrophenyl)-1-diazenyl]piperazine (3a) have been determined by single crystal X-ray diffraction analysis. 相似文献
8.
Vanessa Renee Little Valerio Bertolasi Keith Vaughan 《Journal of chemical crystallography》2010,40(10):807-811
Abstract
The crystal structure of methyl 1,4-di[(E)-2-(p-tolyl)-1-diazenyl]piperazine (4) has been determined by single crystal X-ray diffraction analysis. The bis-triazene (4) adopts a normal chair conformation in the piperazine ring, with puckering parameters : φ2 = −29(5)°, QT = 0.534(2) ? and θ2 = 177.0(2)°. The crystal structure of 4 is compared with the structure of the triazene (2a) and the closely related bis-triazenes (3 and 5a). The piperazine ring of 2a and 4 adopt a typical chair conformation, whereas the piperazine ring of 3 adopts an unusual pseudo-boat conformation. Crystal data: 4 C18H22N6, triclinic, space group P[`1] P\overline{1} , a = 6.8925(2) ?, b = 7.8574(3) ?, c = 16.8856(8) ?, α = 103.103(2)°, β = 90.528(2)°, γ = 101.776(2)° and V = 870.44 (6) ?3, for Z = 2. 相似文献9.
Saroj K. S. Hazari Tapashi G. Roy Kanak K. Barua Edward R. T. Tiekink 《Journal of chemical crystallography》2008,38(1):1-8
Abstract In the crystal structure of the nitrate salt, columns of di-cationic macrocycles, each disposed about a center of inversion,
are interspersed by pairs of nitrate anions that form charged-assisted N–H···O hydrogen-bonding interactions, reinforced by
C–H···O contacts. The topology of the resulting supramolecular architecture is that of a linear chain and these associate
via further weak C–H···O contacts. In the structure of the acetate trihydrate, di-cationic macrocycles are circumscribed by
32-membered rings defined by O–H···O interactions, involving the acetate anions and solvent water molecules. Systematic variations
in the geometric parameters in the molecular structures are correlated with the influence of intermolecular interactions.
The nitrate crystallizes in the monoclinic space group P21/n with a = 8.3524(11) ?, b = 12.5497(16) ?, c = 11.1208(16) ?, β = 103.180(3)°, and Z = 2. The acetate trihydrate also crystallizes in the monoclinic space group P21/n with a = 9.6679(15) ?, b = 15.278(2) ?, c = 9.8376(18) ?, β = 106.068(5)°, and Z = 2.
Index Abstract
Supramolecular Association in the Structure of 2,9-
C-meso
-2,5,5,7,9,12,12,14-Octamethyl-1,8-diaza-4,11-
diazoniacyclotetradecane as its Bis(nitrate) and Bis(acetate) Trihydrate
Saroj K. S. Hazari,
(1)
Tapashi G. Roy,
(1)*
Kanak K. Barua
(1)
and Edward R. T. Tiekink
(2)*
A linear supramolecular chain stabilized by charge-assisted N–H···O hydrogen-bonding interactions is found in the nitrate
salt. In the acetate trihydrate, di-cationic macrocycles are circumscribed by 32-membered rings constructed by O–H···O hydrogen-bonds.
Supramolecular Association in the Structure of 2,9-
C-meso
-2,5,5,7,9,12,12,14-Octamethyl-1,8-diaza-4,11-
diazoniacyclotetradecane as its Bis(nitrate) and Bis(acetate) Trihydrate
Saroj K. S. Hazari,
(1)
Tapashi G. Roy,
(1)*
Kanak K. Barua
(1)
and Edward R. T. Tiekink
(2)*
(1)Department of Chemistry, University of Chittagong, Chittagong-4331, Bangladesh
(2)Department of Chemistry, The University of Texas at San Antonio, One UTSA Circle, San Antonio, Texas 78249-0698
Electronic supplementary material The online version of this article (doi: ) contains supplementary material, which is available to authorized users. 相似文献
10.
Hande Petek Çiğdem Albayrak Nazan Ocak İskeleli Erbil Ağar İsmet Şenel 《Journal of chemical crystallography》2007,37(4):285-290
The single crystal X-ray diffraction analysis of the title compound, C14H20N2O3, reveals that the structure is adapted to its zwitterionic form and centrosymmetric dimers are formed by N+–H···O− type ionic weak hydrogen bonds in the crystal structure. The title compound crystallizes in the triclinic space group P−1 with a = 5.9255(13) ?, b = 9.853(3) ?, c = 12.248(3) ?, α = 101.793(19)°, β = 94.941(17)°, γ = 104.36(2)°, Z = 2, Dx = 1.308 g/cm3, μ (Mo-Kα) = 0.092 mm−1. The structure was solved by direct methods and refined to a final R = 0.0371 for 2183 reflections with I > 2σ (I). The crystal structure is stabilized by N+–H···O− type intra-molecular hydrogen bonds and N+–H···O− type packing interactions referred to as weak hydrogen bonds. To elucidate conformational flexibility of the title molecule,
the selected torsion angle is varied from −180° to +180° in every 10° separately and then molecular energy profile is calculated
and construed. In addition, charge-population analysis of the crystallographically observed structure confirms its zwitterionic
form. 相似文献
11.
Resul Sevinçek Muhittin Aygün Serap Alp Canan Kazak 《Journal of chemical crystallography》2011,41(8):1140-1144
Abstract
Molecular and crystal structure of 4-[(p-N,N-dimethylamino)benzylidene]-2-phenyloxazol-5-one, C18H16N2O2, have been determined by single crystal X-ray diffraction study. The title compound is monoclinic, with a = 12.1704(23) ?, b = 3.9810(5) ?, c = 30.9603(56) ?, β = 101.176(15)°, Z = 4, D x = 1.32 g/cm3, μ(Mo Kα) = 0.087 mm−1, and space group is P121/c1. The structure was solved by direct methods and refined to a final R = 0.047 for 3166 reflections with I > 2σ(I). The crystal structure is stabilized by C–H⋯O and C–H⋯N type intra-molecular, C–H⋯O type inter-molecular interactions. To enlighten the flexibility and the geometric isomerism (E or Z) of the title compound, the selected torsion angle is varied from −180 to 180° in every 10° separately and molecular energy profile is calculated and analyzed. 相似文献12.
Aliakbar Dehno Khalaji Hossein Mighani Hamid Reza Bijanzadeh Kazuma Gotoh Hiroyuki Ishida 《Journal of chemical crystallography》2011,41(10):1515-1519
Abstract
New Schiff-base compound (E)-2-(2,5-dimethoxybenzylideneamino)phenol (1) was synthesized and characterized by elemental analyses, FT-IR and 1H-NMR spectroscopy and single crystal X-ray diffraction. Molecular orbital calculation has been carried out for 1 by using HF method at 6-31G basis set. The title compound 1 crystallizes in monoclinic system, space group C2/c, with a = 19.4581(13) ?, b = 9.5805(5) Ǻ, c = 13.8431(7) Ǻ, β = 93.471(2)°, V = 2575.9(3) Ǻ3 and Z = 8. In the crystal structure two molecules are stabilized by a pair of intermolecular O1–H1···N1i hydrogen bonds. The dimeric units are further linked via C6–H6···O3ii hydrogen bond. 相似文献13.
Eric W. Reinheimer Hanhua Zhao Kim R. Dunbar 《Journal of chemical crystallography》2010,40(6):514-519
Abstract
The synthesis and crystal structure of the 1:1 complex o-Me2TTF-TCNB is reported. The complex crystallizes in the triclinic space group P-1 with a = 6.920(1) ?, b = 7.928(2) ?, c = 17.453(4) ?, α = 100.53(3)°, β = 99.66(3)°, and γ = 97.32(3)°. The bond length of the central C=C bond in o-Me2TTF is 1.342(2) ?, indicating a neutral state for the o-Me2TTF donor. 相似文献14.
Amitabha Datta 《Journal of chemical crystallography》2009,39(9):619-622
Abstract The copper(II) complex [Cu(C5H4NCH2−N=CH–C6H3OCH3–O)Cl], (1) containing a new tridentate Schiff base ligand (LH), which is the 1:1 condensation product of 2-(aminomethyl)pyridine and o-vaniline, has been synthesised and characterized by IR and UV–Vis spectra. Structural investigation shows that 1 crystallizes to a monoclinic system, having space group P2(1)/c, a = 6.9634(7), b = 18.1209(19), c = 10.3448(11) ?, α = 90°, β = 103.97(2)°, γ = 90° and Z = 4. The coordination geometry around the copper atom is slightly distorted square planar, formed by the N2O donor set of the Schiff base and one Cl atom. The Cu–N(1), Cu–N(2), Cu–O(1) and Cu–Cl bond distances are 2.0114(14), 1.9414(14),
1.9147(12) and 2.2520(5) ?, respectively.
Index Abstract The copper(II) complex [Cu(C5H4NCH2−N=CH–C6H3OCH3–O)Cl], (1) containing a tridentate Schiff base ligand (LH), synthesised and characterized by IR and UV–Vis spectra. The central copper
ion possesses a distorted square-planar geometry.
相似文献
15.
Günseli Turgut Cin Seda Demirel Topel Abban Cakıcı Arzu Özek Yıldırım Ahmet Karadağ 《Journal of chemical crystallography》2012,42(4):372-380
Abstract
Two novel ferrocenyl substituted N-acetyl-2-pyrazolines, N-acetyl-3-(2-furyl)-5-ferrocenyl-2-pyrazoline (3) and N-acetyl-3-(2-thienyl)-5-ferrocenyl-2-pyrazoline (4), have been synthesized and characterized by FTIR, 1H-NMR, 13C-NMR techniques, elemental analysis and X-ray structure analysis. Thermal properties of these compounds have been determined by TGA, DTA and DSC analysis. Compound 3 (C19H18N2O2Fe) crystallizes in the monoclinic space group P21/c and Z = 4, with a = 8.6970(4) ?, b = 18.4725(9) ?, c = 11.0041(5) ?, β = 110.942(3)°. Compound 4 (C19H18N2OSFe) crystallizes in the orthorhombic space group Fdd2 and Z = 16, with a = 84.242(2) ?, b = 13.5416(5) ?, c = 5.9405(2) ?, β = 90°. In terms of crystal packing, each compound shows different molecular arrangement, which are stabilized by C–H···O intermolecular weak hydrogen bonds, and/or C–H···π interactions. 相似文献16.
Eric W. Reinheimer Marc Fourmigué Kim R. Dunbar 《Journal of chemical crystallography》2009,39(10):735-739
Abstract The synthesis and crystal structure of the organic radical-cation salt (o-Me2TTF)I3 is described. The salt crystallizes in the monoclinic space group P2
1
/n with a = 10.927(2) ?, b = 11.904(2) ?, c = 12.660(2) ?, β = 115.174(5)°. The bond length of the central C=C bond in o-Me2TTF is 1.401(1) ?, indicating an approximate oxidation state of +1 for the o-Me2TTF radical cation.
Graphical Abstract The X-ray crystallographic structure of the radical cation salt (o-Me2TTF)I3 has been determined and its structural properties and synthetic preparation are discussed.
相似文献
17.
Waseeq Ahmad Siddiqui Saeed Ahmad Hamid Latif Siddiqui Tanvir Hussain Masood Parvez 《Journal of chemical crystallography》2010,40(2):116-121
Abstract
o-[(Phenyl/p-methoxyphenyl)carbamoyl]benzene sulfonamides were synthesized in a straightforward manner utilizing directly saccharin and aniline/p-anisidine as starting material and their crystal structures have been determined. (C13H12N2O3S): Mr = 276.31, monoclinic, P21/c, a = 10.277(6), b = 7.501(2), c = 16.261(10) ?, β = 96.37(2)°, V = 1,245.8(11) ?3, Z = 4. (C14 H14 N2 O4 S): Mr = 306.33, monoclinic, P21/c, a = 10.381(5), b = 7.861(2), c = 16.837(9) ?, β = 93.43(2)°, V = 1,371.5(10) ?3, Z = 4. In both structures the phenyl rings are inclined at 47.09(7) and 39.88(5)° with respect to each other and the structures are characterized by extensive inter and intramolecular hydrogen bonds. 相似文献18.
Hüseyin Ünver Mustafa Yıldız Aşkın Kiraz Özen Özgen 《Journal of chemical crystallography》2009,39(1):17-23
Abstract The Schiff base (Z)-6-[(2-hydroxyphenylamino)methylene]-2-methoxycyclohexa-2,4-dienone has been synthesized from the reaction of 2-aminophenol
with 2-hydroxy-3-methoxybenzaldehyde. The title compound has been characterized by elemental analysis, FT-IR, 1H-NMR, 13C-NMR and UV–Visible techniques. The structure of the title compound also was determined crystallographically. The crystal
structure has been solved by direct methods and refined by full-matrix least squares. The title compound crystallize in the
monoclinic space group P21/c with a = 10.438(1), b = 8.851(1), c = 12.746(1) ?, β = 95.72(1)°, V = 1171.7(2) ?3, D
x
= 1.379 g cm−3, respectively (R1 = 0.0522 and wR2 = 0.126 for 1442 reflections [I > 2σ(I)]).
Index Abstract
N-salicylideneaniline derivatives have been shown to exist as tautomeric forms due to intramolecular proton shifts between
the phenol-oxygen and the imine-nitrogen, via intramolecular hydrogen bonding O–H···N or O···H–N.
相似文献
19.
Abstract
2-(p-Tolylimino-methyl)-phenol-copper (II) has been synthesized and its structure determined by X-ray diffraction. It crystallizes in the monoclinic system, space group P2(1)/c, with the cell parameters a = 12.0266 (15) ?, b = 27.714 (2) ?, c = 11.0043 (11) ?, α = γ = 90.00°, β = 107.7510 (10)°, V = 3493.1 (6) ?3 and Z = 6. The Cu atom is surrounded by two O atoms and two N atoms from two 2-(p-Tolylimino-methyl)-phenol molecules to form a tetrahedron coordination environment. The complex is linked into a column by weak intermolecular interactions. 相似文献20.
Abstract The synthesis, characterization, and molecular structure of the title compound, [(1-benzylpyrazole)[N,N-bis(2-aminoethyl)-1,2-ethanediamine]copper(II)] diperchlorate, [(nbp)(tren)Cu(II)](ClO4)2, 2 · 2ClO4, is reported. The salt crystallized in the monoclinic space group P21/n with a = 10.1453(5) ?, b = 17.5250(8) ?, c = 13.6021(6) ?, β = 100.737(19)° and V = 2376.06(19) ?3 with Z = 4. The structure contains copper(II) (nbp)(tren) cations, each with a distorted-trigonal-bipyramidal CuN5 coordination geometry, separated by perchlorate anions. The cations exhibit steric strain associated primarily with close
contacts between the methylene protons of the nbp ligand and one of the amine groups of the tren ligand. The strain has a
noticeable effect on the coordination geometry and certain physical properties of the complex.
Graphical Abstract In the title structure, steric strain in the (nbp)(tren)Cu(II) cations, associated with close contacts between protons of
the nbp ligand and two of the amine groups of the tren ligand (dashed lines in the figure below) affects certain physical
properties of the cation and is consistent with an anomalously long Cu(II)–N(pyrazole) distance (Cu–N41) and an unusually
large axial–equatorial angle, N41–Cu–N12.
相似文献