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1.
Monika Kulcsar Anca Silvestru Florentina Cziple 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(12):o701-o703
The title compound, C18H24N2Se3, consists of discrete molecules; owing to the presence of strong intramolecular N...Se interactions [N...Se = 2.671 (4) and 2.873 (4) Å], the chalcogen Se atoms of the angular Se3 chain exhibit different coordination geometries, i.e. the terminal Se atoms are tricoordinated and exhibit a T‐shaped environment of the CNSe2 core [N...Se—Se = 173.73 (9) and 172.29 (9)°], while the central Se atom is dicoordinated to the other two Se atoms, with an Se—Se—Se angle of 108.32 (2)°. 相似文献
2.
Structure and Bonding in Bis(1‐naphthyl) Diselenide and Bis{[2‐(N,N‐dimethylamino)methyl]phenyl} Tetraselenide,and Their Brominated Derivatives
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Esther M. Takaluoma Teemu T. Takaluoma Raija Oilunkaniemi Risto S. Laitinen 《无机化学与普通化学杂志》2015,641(5):772-779
The formation and crystal structures of bis(1‐naphthyl) diselenide ( 1 ) and bis{[2‐(N,N‐dimethylamino)methyl]phenyl} tetraselenide ( 2 ) are described. Whereas 1 can be produced in good yields, 2 is formed only as a minor product together with the known main product, bis{[2‐(N,N‐dimethylamino)methyl]phenyl} diselenide. The composition of the reaction mixture is semi‐quantitatively estimated by 77Se NMR spectroscopy and DFT calculations. The effect of the n2→σ*(Se–Se) and π→σ*(Se–Se) secondary bonding interactions on the Se–Se bonds is discussed both by DFT calculations and comparison with literature, as available. The bromination of 1 yields monomeric (1‐naphthyl)selenenyl bromide ( 3 ) in good yields. That of the reaction mixture of (C6H4CH2NMe2)Sex (x = 2–4) and Se8 afforded (C6H4CH2NMe2H)2[SeBr4] ( 4 ) and (C6H4CH2NMe2H)2[SeBr6] ( 5 ) in addition to (C6H4CH2NMe2)SeBr, which has been previously reported. 相似文献
3.
Sophie L. Benjamin Alison Hyslop William Levason Michael Webster 《Acta Crystallographica. Section C, Structural Chemistry》2011,67(7):m221-m223
The title compounds, [1,2‐bis(isopropylsulfanyl)ethane‐2κ2S,S′]octachlorido‐1κ5Cl,2κ3Cl‐μ‐oxido‐ditantalum(V), [Ta2Cl8O(C8H18S2)], (I), and μ‐dimethyldiselane‐κ2Se:Se′‐μ‐oxido‐bis[tetrachloridotantalum(V)], [Ta2Cl8O(C2H6Se2)], (II), contain six‐coordinate TaV centres linked by a nonlinear oxide bridge. Compound (I) contains one TaV centre bonded to a chelating dithioether and three terminal chloride ligands, with the second TaV centre bonded to five terminal chloride ligands. In (II), two tetrachloridotantalum(V) residues are bridged by the diselenide, giving a puckered five‐membered Ta/O/Ta/Se/Se ring. The Ta—O distances in the bridges are short in both compounds, indicating that significant multiple‐bond character is retained despite the deviation from linearity, and the bond lengths reveal a clear trans influence order of O > Cl > S > Se on the hard TaV centre. The structures are compared with the [Ta2Cl10O]2− anion, which contains a linear oxide bridge. 相似文献
4.
Vijayakumar N. Sonar Sean Parkin Peter A. Crooks 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(12):o743-o745
The title compounds, C20H17NO3S, (I), and C19H15NO2S, (II), were prepared by the reaction of benzo[b]thiophene‐2‐carbaldehyde with (3,4,5‐trimethoxyphenyl)acetonitrile and (3,4‐dimethoxyphenyl)acetonitrile, respectively, in the presence of methanolic potassium hydroxide. In (I), the C=C bond linking the benzo[b]thiophene and the 3,4,5‐trimethoxyphenyl units has E geometry, with dihedral angles between the plane of the bridging unit and the planes of the two adjacent ring systems of 5.2 (3) and 13.1 (2)°, respectively. However, in (II), the C=C bond has Z geometry, with dihedral angles between the plane of the bridging unit and the planes of the adjacent benzo[b]thiophene and 3,4‐dimethoxyphenyl units of 4.84 (17) and 76.09 (7)°, respectively. There are no significant intermolecular hydrogen‐bonding interactions in the packing of (I) and (II). The packing is essentially stabilized via van der Waals forces. 相似文献
5.
Rong Cao Mutai Bao Jiabao Weng Weiping Su Maochun Hong 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(5):e185-e186
The title centrosymmetric CuII binuclear complex, bis(μ‐N,N‐diethyl‐1,1‐diselenocarbamato‐Se,Se′:Se)bis[(N,N‐diethyl‐1,1‐diselenocarbamato‐Se,Se′)copper(II)], [Cu(Se2CNEt2)2]2 or [Cu2(C5H10NSe2)4], is built from two symmetry‐related [Cu{Se2CN(Et)2}2] units by pairs of Cu—Se bonds. The coordination geometry at the unique Cu atom is distorted square pyramidal, with Cu—Se distances in the range 2.4091 (11)—2.9095 (10) Å. 相似文献
6.
Joel T. Mague J. Matthew Chudomel Paul M. Lahti 《Acta Crystallographica. Section C, Structural Chemistry》2011,67(1):o43-o46
2‐Bromo‐1,3‐bis[2‐(2‐naphthyl)vinyl]benzene benzene hemisolvate, C30H21Br·0.5C6H6, (I), with two formula units in the asymmetric unit, exists in the crystal structure in a conformation in which the trans (2‐naphthyl)vinyl substituents on the central bromobenzene moiety appear as nearly fully extended `wings', while 9‐bromodinaphth[1,2‐a:2′,1′‐j]anthracene, C30H17Br, (II), adopts a highly nonplanar `manta‐ray' shape, with the H atoms in the interior of the molecule within van der Waals contact distances. The packing of the significantly twisted molecules of (I) generates large voids which are filled by benzene solvent molecules, while molecules of (II) stack compactly with all C—Br bonds parallel within the stack. 相似文献
7.
Felix Katzsch Tobias Gruber Edwin Weber 《Acta Crystallographica. Section C, Structural Chemistry》2016,72(9):679-684
The syntheses of three bis(benzo[b]thiophen‐2‐yl)methane derivatives, namely bis(benzo[b]thiophen‐2‐yl)methanone, C17H10OS2, (I), 1,1‐bis(benzo[b]thiophen‐2‐yl)‐3‐(trimethylsilyl)prop‐2‐yn‐1‐ol, C22H20OS2Si, (II), and 1,1‐bis(benzo[b]thiophen‐2‐yl)prop‐2‐yn‐1‐ol, C19H12OS2, (III), are described and their crystal structures discussed comparatively. The conformation of ketone (I) and the respective analogues are rather similar for most of the compounds compared. This is true for the interplanar angles, the Caryl—Cbridge—Caryl angles and the dihedral angles. The best resemblance is found for a bioisotere of (I), viz. 2,2′‐dinaphthyl ketone, (VII). By way of interest, the crystal packings also reveal similarities between (I) and (VII). In (I), the edge‐to‐face interactions seen between two napthyl residues in (VII) are substituted by S…π contacts between the benzo[b]thiophen‐2‐yl units in (I). In the structures of the bis(benzo[b]thiophen‐2‐yl)methanols, i.e. (II) and (III), the interplanar angles are also quite similar compared with analogues and related active pharmaceutical ingredients (APIs) containing the dithiophen‐2‐ylmethane scaffold, though the dihedral angles show a larger variability and produce unsymmetrical molecules. 相似文献
8.
Franziska Emmerling Werner Kraus Bernhard Noll Steffi Noll Hans‐Jürgen Pietzsch 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(12):m579-m582
The molecular structures of the two mononuclear title complexes, namely (4‐methoxybenzenethiolato‐κS)oxido[2,2′‐(3‐phenylpropylimino)bis(ethanethiolato)‐κ3S,N,S′]technetium(V), [Tc(C14H21NS2)(C7H7OS)O], (I), and (4‐methoxybenzenethiolato‐κS)oxido[2,2′‐(propylimino)bis(ethanethiolato)‐κ3S,N,S′]technetium(V), [Tc(C7H15NS2)(C7H7OS)O], (II), exhibit the same coordination environment for the central Tc atoms. The atoms are five‐coordinated (TcNOS3) with a square‐pyramidal geometry comprising a tridentate 2,2′‐(3‐phenylpropylimino)bis(ethanethiolate) or 2,2′‐(propylimino)bis(ethanethiolate) ligand, a 4‐methoxybenzenethiolate ligand and an additional oxide O atom. Intermolecular C—H...O and C—H...S hydrogen bonds between the monomeric units result in two‐dimensional layers with a parallel arrangement. 相似文献
9.
Anand Gupta Rajesh Deka Ray J. Butcher Harkesh B. Singh 《Acta Crystallographica. Section C, Structural Chemistry》2020,76(8):828-835
The intramolecularly coordinated homoleptic diorgano selenide bis{2,6‐bis[(dimethylamino)methyl]phenyl} selenide, C24H38N4Se or R2Se, where R is 2,6‐(Me2NCH2)2C6H3, 14 , was synthesized and its ligation reactions with PdII and HgII precursors were explored. The reaction of 14 with SO2Cl2 and K2PdCl4 resulted in the formation of the meta C—H‐activated dipalladated complex {μ‐2,2′‐bis[(dimethylamino)methyl]‐4,4′‐bis[(dimethylazaniumyl)methyl]‐3,3′‐selanediyldiphenyl‐κ4C1,N2:C1′,N2′}bis[dichloridopalladium(II)], [Pd2Cl4(C24H38N4Se)] or [{R(H)PdCl2}2Se], 15 . On the other hand, when ligand 14 was reacted with HgCl2, the reaction afforded a dimercurated selenolate complex, {μ‐bis{2,6‐bis[(dimethylamino)methyl]benzeneselanolato‐κ4N2,Se:Se,N6}‐μ‐chlorido‐bis[chloridomercury(II)], [Hg2(C12H19N2Se)Cl3] or RSeHg2Cl3, 16 , where two HgII ions are bridged by selenolate and chloride ligands. In palladium complex 15 , there are two molecules located on crystallographic twofold axes and within each molecule the Pd moieties are related by symmetry, but there are still two independent Pd centers. Mercury complex 16 results from the cleavage of one of the Se—C bonds to form a bifurcated SeHg2 moiety with the formal charge on the Se atom being ?1. In addition, one of the Cl ligands bridges the two Hg atoms and there are two terminal Hg—Cl bonds. Each Hg atom is in a distorted environment which can be best described as a T‐shaped base with the bridging Cl atom in an apical position, with several angles close to 90° and with one angle much larger and closer to 180°. 相似文献
10.
Vladimir N. Nesterov Lev N. Zakharov Sergey S. Sarkisov Michael J. Curley Augustine Urbas 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(2):o73-o75
The structures of the title compounds, C28H33N3O, (I), and C26H27NO3, (II), together with their two‐photon absorption properties and fluorescence activities are reported. Molecules of (II) reside on crystallographic mirror planes containing the piperidone C=O group and N‐methyl H atoms. Because of the conjugation between the donor and acceptor parts, the central heterocycle in both (I) and (II) exhibits a flattened boat conformation, with deviations of the N atom and the opposite C atom from the planar fragment. The dihedral angles between the coplanar heterocyclic atoms and terminal C6 rings are less than 20° in both (I) and (II). In (I), the N‐methyl group of the ring occupies an equatorial position, but in (II) it is positioned in an axial site. In the crystal structure of (I), weak intermolecular C—H...π(arene) and C—H...O steric contacts link the molecules along the a axis. In the crystal structure of (II), molecules form stacks along the b axis. 相似文献
11.
Edwar Corts Rodrigo Abonía Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(1):77-81
In methyl 4‐(4‐chloroanilino)‐3‐nitrobenzoate, C14H11ClN2O4, (I), there is an intramolecular N—H...O hydrogen bond and the intramolecular distances provide evidence for electronic polarization of the o‐quinonoid type. The molecules are linked into sheets built from N—H...O, C—H...O and C—H...π(arene) hydrogen bonds, together with an aromatic π–π stacking interaction. The molecules of methyl 1‐benzyl‐2‐(4‐chlorophenyl)‐1H‐benzimidazole‐5‐carboxylate, C22H17ClN2O2, (II), are also linked into sheets, this time by a combination of C—H...π(arene) hydrogen bonds and aromatic π–π stacking interactions. 相似文献
12.
Saravanan Raju Ray J. Butcher Harkesh B. Singh 《Acta Crystallographica. Section C, Structural Chemistry》2019,75(3):336-341
The structures of the 18‐membered diselenide‐linked macrocycle 10,27‐di‐tert‐butyl 11,28‐dioxo‐2,3,19,20‐tetraselena‐10,12,27,29‐tetraazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta‐1(30),4(9),5,7,13,15,17,21,23,25,31,33‐dodecaene‐10,27‐dicarboxylate, C36H34N4O6Se4, and its precursor di‐tert‐butyl 2,2′‐[diselane‐1,2‐diylbis(2,1‐phenylene)]dicarbamate, C22H28N2O4Se2, are reported. The precusor to the macrocycle contains two tert‐butyl phenylcarbamate arms connected to a diselenide group, with Se—C and Se—Se bond lengths of 1.914 (4) and 2.3408 (6) Å, respectively. The macrocycle resides on a crystallographic center of inversion in space group P with one molecule in the unit cell (Z′ = ). It contains an 18‐membered macrocyclic ring with two diselenide linkages. In this macrocycle, there are two free and two protected amino groups. 相似文献
13.
Ayhan Elmali Yalcn Elerman Ingrid Svoboda 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(4):375-376
The crystal structure of the title compound, {bis[2‐(2‐oxido‐2‐naphthylideneamino)phenyl] disulfide‐κ5O,N,S,N′,O′}chloroiron(III), [FeCl(C34H22N2O2S2)], has been determined. The structure consists of monomeric iron(III) complexes with distorted octahedral coordination. The disulfide functions as a pentadentate ligand and the FeIII atom is coordinated through two N, two O and one S atom, and one chloride ion. The distance between the second S atom and the FeIII atom is a non‐bonding 3.8473 (14) Å. 相似文献
14.
Ashokkumar Subashini Kandasamy Ramamurthi Helen Stoeckli‐Evans 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(10):o408-o412
The 4‐chloro‐ [C14H11ClN2O2, (I)], 4‐bromo‐ [C14H10BrN2O2, (II)] and 4‐diethylamino‐ [C18H21N3O2, (III)] derivatives of benzylidene‐4‐hydroxybenzohydrazide, all crystallize in the same space group (P21/c), (I) and (II) also being isomorphous. In all three compounds, the conformation about the C=N bond is E. The molecules of (I) and (II) are relatively planar, with dihedral angles between the two benzene rings of 5.75 (12) and 9.81 (17)°, respectively. In (III), however, the same angle is 77.27 (9)°. In the crystal structures of (I) and (II), two‐dimensional slab‐like networks extending in the a and c directions are formed via N—H...O and O—H...O hydrogen bonds. The molecules stack head‐to‐tail viaπ–π interactions involving the aromatic rings [centroid–centroid distance = 3.7622 (14) Å in (I) and 3.8021 (19) Å in (II)]. In (III), undulating two‐dimensional networks extending in the b and c directions are formed via N—H...O and O—H...O hydrogen bonds. The molecules stack head‐to‐head viaπ–π interactions involving inversion‐related benzene rings [centroid–centroid distances = 3.6977 (12) and 3.8368 (11) Å]. 相似文献
15.
Zhen Chen Ru‐Ji Wang Xiao‐Ying Huang Jing Li 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(9):1100-1103
Two new molecular metal chalcogenides, tris(ethylenediamine‐N,N′)manganese(II) tetratelluride, [Mn(C2H8N2)3]Te4, (I), and bis[tris(ethylenediamine‐N,N′)iron(II)] pentaselenodiantimonate(III), [Fe(C2H8N2)3]2(Sb2Se5), (II), containing the isolated molecular building blocks Te42? and Sb2Se54?, have been synthesized by solvothermal reactions in an ethylenediamine solution at 433 K. The anion Te42? in (I) is a zigzag oligometric chain with Te—Te bond lengths in the range 2.709–2.751 Å. There is a very short contact [3.329 (1) Å] between a pair of neighboring Te42? anions. In (II), each Sb atom is surrounded by three Se atoms to give a tripodal coordination. One of the three independent Se atoms is a μ2‐bridging ligand between two Sb atoms; the other two are terminal. 相似文献
16.
Ana María Atria Gino Corsini Arlyn Talamilla Maria Teresa Garland Ricardo Baggio 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(12):m387-m389
The title compound, [Co(C18H23N10)](BF4)2·H2O, is the result of complexing a Co cation (initially in a CoII state) with tris[2‐(1H‐imidazol‐2‐ylmethyleneamino)ethyl]amine (L), obtained by a condensation process involving imidazole‐2‐carbaldehyde and tris(2‐aminoethyl)amine. Both the Co cation and the ligand were modified in the synthesis process, the cation via oxidation to CoIII, and the ligand via deprotonation to convert it into the 2‐(2‐{bis[2‐(1H‐imidazol‐2‐ylmethyleneamino)ethyl]amino}ethyliminomethyl)imidazolide anion (L−). The ligand chelates the metal centre in a hexadentate fashion, forming a slightly distorted octahedral CoN6 chromophore. Packing is governed by N—H...N hydrogen bonds defining zigzag chains. A similar structure in the literature is discussed, and the wrong assignment of the oxidation state, given therein to the Co cation, is corrected. 相似文献
17.
S. Thinagar D. Velmurugan S. Shanmuga Sundara Raj Hoong‐Kun Fun S. C. Gupta H. Merazig S. Bouacida 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(4):o181-o183
The title compound 3,3′‐[o‐phenylenebis(methyleneoxy)]bis(6‐chloroflavone), C38H24Cl2O6, (I), crystallizes in the monoclinic space group C2/c, with the molecules lying across twofold rotation axes so that there is half a molecule in the asymmetric unit, while the other title compound, 3,3′‐propylenedioxybis[6‐chloro‐2‐(2‐furyl)‐4H‐1‐benzopyran‐4‐one], C29H18Cl2O8, (II), crystallizes in monoclinic space group P21/n with one molecule in the asymmetric unit. In both compounds, the benzopyran moiety is nearly planar, with dihedral angles between the two fused rings of 1.43 (8)° in (I), and 2.54 (7) and 3.00 (6)° with respect to the benzopyran moieties in the two halves of (II). The furan rings are twisted by 8.3 (1) and 8.4 (1)° in the two halves of (II). In both compounds, the molecular structure is stabilized by intramolecular C—H⃛O hydrogen bonds, while the crystal packing is stabilized by C—H⃛Cl and C—H⃛O intermolecular hydrogen bonds in (I) and (II), respectively. 相似文献
18.
Juan C. Castillo Rodrigo Abonía Justo Cobo Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(5):544-548
In the molecule of 4‐(2‐chlorophenyl)pyrrolo[1,2‐a]quinoxaline, C17H11ClN2, (I), the bond lengths are consistent with electron delocalization in the two outer rings of the fused tricyclic system, with a localized double bond in the central ring. The molecules of (I) are linked into chains by a π–π stacking interaction. In (4RS)‐4‐(1,3‐benzodioxol‐6‐yl)‐4,5‐dihydropyrrolo[1,2‐a]quinoxaline, C18H14N2O2, (II), the central ring of the fused tricyclic system adopts a conformation intermediate between screw‐boat and half‐chair forms. A combination of N—H...O and C—H...π(arene) hydrogen bonds links the molecules of (II) into a sheet. Comparisons are made with related compounds. 相似文献
19.
Vijayakumar N. Sonar Sean Parkin Peter A. Crooks 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(8):o527-o530
In the title compounds, C12H12N2O2, (I), and C17H14N2O2, (II), respectively, the indole rings are planar and the vinyl groups lie out of the indole planes, making dihedral angles of 33.48 (5) and 41.31 (8)°, respectively. In (II), the dihedral angle between the phenyl and indole ring planes is 32.06 (6)°. In both molecules, the double bond connecting the methylnitrovinyl group and the indole nucleus adopts an E configuration. Notwithstanding the differences in space group [C2/c for (I) and P212121 for (II)], the mode of packing of compounds (I) and (II) is determined by similar intermolecular N—H⋯O hydrogen‐bonding interactions, forming chains that run parallel to [101] in (I) and [001] in (II). 相似文献
20.
Vijayakumar N. Sonar Sean Parkin Peter A. Crooks 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(2):o78-o80
(Z)‐3‐(1H‐Indol‐3‐yl)‐2‐(3‐thienyl)acrylonitrile, C15H10N2S, (I), and (Z)‐3‐[1‐(4‐tert‐butylbenzyl)‐1H‐indol‐3‐yl]‐2‐(3‐thienyl)acrylonitrile, C26H24N2S, (II), were prepared by base‐catalyzed reactions of the corresponding indole‐3‐carboxaldehyde with thiophene‐3‐acetonitrile. 1H/13C NMR spectral data and X‐ray crystal structures of compounds (I) and (II) are presented. The olefinic bond connecting the indole and thiophene moieties has Z geometry in both cases, and the molecules crystallize in space groups P21/c and C2/c for (I) and (II), respectively. Slight thienyl ring‐flip disorder (ca 5.6%) was observed and modeled for (I). 相似文献