Crystal structure of bis[dihydrobis(3,5-dimethy-1-pyrazolyl)borato]cadmium(II)

The structure of [H₂B(3,5-Me₂pz)₂]₂Cd shows the four nitrogen donor atoms form a pseudotetrahedral arrangement about the cadmium(II). The intraligand N—Cd—N angles are restricted to an average of 91.4° by the chelate rings forcing the interligand N—Cd—N bond angles to average 119.4°. The Cd—N bond distances average 2.21 Å with a range of 0.04 Å. The crystal is in the triclinic space group, P with a = 7.6793(2) Å, b = 8.5992(2) Å, c = 25.0874(4) Å, = 91.0791(2)°, = 97.9769(4)°, = 110.2344(6)°, and Z = 2.     

The Synthesis and Crystal Structure of New Bis(3-chlorophenyl)-[5-methyl-1-(4-methylphenyl)-1,2,3-triazol-4-yl]-methanol

Abstract  The title compound bis(3-chlorophenyl)-[5-methyl-1-(4-methylphenyl)-1,2,3-triazol-4-yl]-methanol 8 has been synthesized and established by H NMR, IR and MS spectra and X-ray diffraction crystallography. Compound 8, C₂₃H₂₉Cl₂N₃O, Mr = 424.31, crystallizes in the monoclinic space group P2₁/c with unit cell parameters a = 14.5402(6) ?, b = 12.5888(5) ?, c = 11.6510(5) ?, α = 90o, β = 100.183o(2), γ = 90o, V = 2099.05(15) ?³, D_x = 1.343 mg m⁻³ and Z = 4. The final R was 0.0514. The molecular conformation and packing is stabilized by interactions of intermolecular O1–H1···N3′. Index Abstract  The structure of bis(3-chlorophenyl)-[5-methyl-1-(4-methylphenyl)-1,2,3-triazol-4-yl]-methanol by the reaction of compound 4 and Grignard regent is studied.      

Synthesis,Characterization and Crystal Structure of Bis(isothiocyanato)-bis(pyridine) Zinc(II) Crystal

Abstract  Bis(isothiocyanato)-bis(pyridine) zinc(II) crystal has been prepared at room temperature and characterized by elemental analysis, IR spectrum and X-ray single crystal determination. The complex crystallizes in monoclinic space group P2₁/m with unit cell parameters: a = 5.5786(3), b = 11.0587(5), c = 12.1616(6) ?, β = 96.776(3)°, V = 745.03(6) ?³, Z = 2, D _x  = 1.514 g cm⁻³. The X-ray structure determination has revealed that the crystal is centered-symmetrical and the crystallographic symmetry face runs the two isothiocyanate ligands and the Zn(II) cation. Index Abstract  The title compound, bis(isothiocyanato)-bis(pyridine) zinc(II), was synthesized by zinc compound, KSCN and C₅H₅N (pyridine) and its crystal structure was determined. Single crystal X-ray structure determination reveals that the crystal is centered-symmetrical, and the crystallographic symmetry face runs the two isothiocyanate ligands and the Zn(II) cation.      

Synthesis and Crystal Structure of A Mononuclear Copper(II) Complex with 2-[3-(diethylamino)propyliminiomethyl]-5-methoxyphenolate

Abstract  

A Schiff base complex, Bis{2-[3-(diethylamino)propyliminiomethyl]-5-methoxyphenolate}copper(II) nitrate, has been synthesized and structurally characterized by elemental analyses and X-ray diffraction. In the complex, the Cu(II) atom is four-coordinated by two O and two N atoms from the two Schiff base ligands, 2-[3-(diethylamino)propyliminiomethyl]-5-methoxyphenolate, forming a distorted square-planar coordination.     

Structure of diaqua(itaconato) cadmium(II), [Cd(C5H4O4)(OH2)2]

[Cd(C₅H₄O₄)(OH₂)₂] (1), crystallizes in the monoclinic system, space groupP2₁/n, with lattice parametersa=7.323(2),b=16.028(6),c=7.202(2) Å, β=113.11(1)°, andZ=4. The Cd atom coordinates to seven oxygens in a monocapped trigonal antiprism fashion. The antiprisms share one vertex to form chains which run approximately parallel to thec axis. The itaconate ligands link the chains to form layers which stack along theb axis.     

三维配位聚合物[Co(pda)(SCN)(H2O)]n [pda=3-(3-吡啶基)丙烯酸]的合成和晶体结构

以CoCl2、3-(3-吡啶基)丙烯酸(pda)和KSCN为原料,在水热反应条件下,合成了一种三维配位聚合物[Co(pda)(SCN)(H2O)]n晶体,对其进行了元素分析、红外光谱表征、X射线单晶衍射测定和热重分析.该配位聚合物属三斜晶系,P-1空间群,晶胞参数为a=0.7309(5)nm,b=0.8799(6)nm,c=0.9634(6)nm,α=68.128(10)°,β=73.241(11)°,γ=71.218(12)°,V=0.5343(6)nm3,Z=2,dc=1.760g/cm3,μ=1.792mm-1,F(000)＝268,R1=0.0450, wR2= 0.1035.X射线单晶衍射显示形成一个三维的网络结构.     

Crystal structure of [Cu2(II)(dmpa)2(p-Cl-C6H5COO)2] (Hdmpa = N,N-dimethyl-3-amino-1-propanol)

The copper complex, [Cu₂(II)(dmpa)₂(p-Cl-C₆H₅COO)₂], has been prepared and its structure determined using X-ray crystallography. The dimer is a di-₂-alkoxo complex which is a five-coordinate copper dimer with unsupported alkoxo bridges. The complex crystallizes in the triclinic space group P-1 with a = 11.384(2), b = 14.636(5), c = 9.609(2) Å, = 100.07(2), = 104.33(3), = 72.79(2)°, V = 1471.8(7) ų, and Z = 2. The structure is comprised of discrete binuclear clusters in which the metal atoms are bridged by two alkoxo oxygens of the dmpa^– ligands. The Cu-O and Cu-N distances are in good agreement with those found for other copper(II) aminoalcoholato complexes. The Cu···Cu distance is 2.9765(6) Å. In the crystal, every two dimeric coordination molecules are combined together by the recognition through intermolecular hydrogen-bonding interactions between the apical water molecule and the non-coordinated O atom from the p-chlorobenzoato ligand, forminga tetramer.     

Crystal Structure and Hirshfeld Surface Analysis of Bis(3-thienoyl) Disulfide

The spectroscopic characterization (¹H, ¹³C{¹H} NMR, UV–Vis) and single-crystal X-ray diffraction (scXRD) analysis accomplished by inspection of the Hirshfeld surface of bis(3-thienoyl) disulfide (1) is described. The title compound 1 crystallizes in the monoclinic space group P2₁/n. The unit cell parameters are a?=?7.9959(3) Å, b?=?6.4348(3) Å, c?=?22.4924(9) Å, β?=?100.108(4)°, V?=?1139.32(8) ų, Z?=?4, R_gt(F)?=?0.0278, wR_ref(F²)?=?0.0667. The packing of 1 is dominated by S?O and S?S interactions, giving a 2D layer structure parallel to (101). The X‐ray crystal structure analysis revealed the packing of 1 is dominated by S?O and S?S interactions, giving a 2D layer structure parallel to (101). The intermolecular interactions in 1 were analyzed using the Hirshfeld surface method including 2D fingerprint plots and enrichment ratios (E), which shows that the most favored intermolecular contacts are the O?H and C?S indicated by E values above 1.30. The interaction energies between molecular pairs revealed the importance of the weak O?H and C?S interactions in stabilizing the molecular structure of 1.

Graphic Abstract

Single crystal X-ray structure analysis, DFT calculations and Hirshfeld surface analysis to identify intermolecular interactions within the solid state structure of bis(3-thienoyl) disulfide (1).

     

Crystal and molecular structure of Bis(N-[pyrid-2-yl]-1-imino-2-carbethoxy-3-oxo-butan-2-ido)-palladium (II)

The crystal and molecular structure of the title compound has been determined by X-ray diffraction techniques. It crystallizes in the orthorhombic space group Pbca with 4 formula units C₂₄H₂₆N₄O₆Pd in the unit cell. The lattice constants are a = 17.259, b = 19.070, and c = 7.480 Å. The structure was solved by the heavy atom technique and refined by least-squares calculations to the conventional R = 0.057. The coordination sphere of palladium as well as the molecular geometry of the ligands are discussed in the paper.     

Synthesis,Characterization, and Crystal Structure of [3,3':3',3'-Terindolin]-2'-One Bis(dimethyl Sulfoxide)

Crystallography Reports - The indole derivative [3,3':3',3''-terindolin]-2'-one bis(dimethyl sulfoxide), C24H17N3O ⋅ 2(C2H6OS) has been synthesized using green protocol in...     

Crystal structure of mixed-ligand copper(II) complexes. Bis(2,2′-bipyridyl)monophenylphos-phatocopper(II)monophenylphosphate monohydrate, [Cu(C10H8N2)2(C6H5OPO3)]-(C6H5OPO3H2)(H2O)

The title mixed-ligand copper(II) complex has been synthesized and its crystal structure at room temperature solved. The crystals are monoclinic:P2₁/c,a=12.004(3),b=19.402(5),c=14.192(4) Å,=108.80(3)°,Z=4. The structure was solved by direct methods, and refined to anR value of 0.041 for 4457 nonzero independent reflections. The crystal structure consists of discrete [Cu(bipy) (MPhP)] units, noncoordinated MPhPH₂, and H₂O molecules. Each [Cu(bipy)₂(MPhP)] unit involves a five coordinate CuN₄O chromophore with a distorted trigonal-bipyramidal stereochemistry. The phosphate groups are linked together by short hydrogen bonds of (P)-O-H--O-P type.     

Synthesis, Crystal Structure and Cytotoxic Property of Bis(4-chlorobenzoato)bis[1-(2-aminoethyl)piperidine]disilver(I)

Abstract  

4-Chlorobenzoic acid reacts with silver oxide and 1-(2-aminoethyl)piperidine to give a dinuclear silver(I) complex, [Ag₂(C₇H₄ClO₂)₂(C₇H₁₆N₂)₂]. The complex was characterized by elemental analysis and X-ray diffraction. The complex crystallizes in the triclinic space group P−1 with unit cell dimensions a = 6.8550(10), b = 8.7370(10), c = 13.859(2) ?, α = 73.213(3), β = 87.945(3), γ = 77.050(3)°, V = 774.09(18) ?³, Z = 1, R ₁ = 0.0386, and wR ₂ = 0.0791. The dimeric Ag complex is located on an inversion center. The Ag atom in the complex is three-coordinated by two N atoms from two 1-(2-aminoethyl)piperidine ligands and by one O atom of a 4-chlorobenzoate ligand, forming a triangular coordination. In the crystal structure, the molecules are linked through intermolecular N–H···O hydrogen bonds, forming chains running along the a axis. The complex shows high cytotoxic property to both normal and carcinoma cells.     

2-巯基乙磺酸铜配位聚合物的合成与晶体结构

以2-巯基乙磺酸钠为配体,2,2'-联吡啶,4,4'-联吡啶为辅助配体,与硝酸铜反应,得到一种一维链状配位聚合物 [CuL(4,4'-bipy)(2,2'-bipy)H2O]n (L=-O3S-CH2-CH2-S-S-CH2-CH2-SO-3),通过元素分析、红外光谱对其进行了表征,并用X射线衍射测定了其结构.结果表明:该配合物属于单斜晶系,P2(1)/c空间群,晶胞参数为:a=0.8385(2) nm,b=1.3764(3) nm,c=2.1719(5) nm,β = 93.391(3) °,V = 2.5023(10) nm3,Z = 4.     

Crystal and molecular structure of [5,10,15,20-tetrakisphenyl-2-ethoxy-3-oxa-chlorinato]Ag(II)

The silver(II) complex of the chlorin-like derivativev [5,10,15,20-tetrakisphenyl-2-ethoxy-3-oxa-chlorinato]Ag(II) (1Ag), formally formed by substitution of one pyrrolic subunit in silvermeso-tetraphenylporphyrin by one ethoxy-substituted hydrooxazole moiety, crystallizes in the tetragonal space groupI4/m witha = 13.4811(10) Å,c = 9.7361(13) Å, andZ = 2. The molecule, which is asymmetric, accommodates the high-symmetry space group by rotational disorder with the silver atom located on the four-fold axis.     

Crystal Structure of 3-[1-(4-Methylphenyl)-9,10-dihydro-4-azaphenanthren-3-yl]benzo[f]coumarin

Crystallography Reports - The crystal structure of the title compound is determined by single crystal X-ray structure analysis. The structure was solved by direct method and refined to a final...     

Crystal Structure of [4-(Methylsulfanyl)Phenyl]Acetic Acid

Abstract  

The title compound, C₉H₁₀O₂S, (I), crystallizes in the triclinic space group, P − 1, with unit cell parameters a = 6.2249(3), b = 7.3733(5), c = 19.5708(12), Å, α = 86.746(5)°, β = 88.682(5)°, γ = 86.988(5)°, Z = 4. The molecule consists of a methyl sulfanyl group bonded to benzyl acetic acid at the 4 position crystallizing with two molecules in the asymmetric unit. The carboxylic acid group from the acetic acid moiety in these two molecules forms a classic O–H···O hydrogen bonded dimer with O···O distances of 2.673(2) and 2.646(2) Å, in a R₂² (8) graph-set motif which link the molecules into pairs around inversion centers in the unit cell. The dihedral angles between the mean planes of the R₂² (8) graph-set motif with the mean planes of the two nearby benzyl groups within the same dimer in the unit cell are 64.1(6)° and 71.3(4)°, respectively. Within the same dimer the dihedral angle between the two benzyl groups is 45.2(1)°. The structure is supported by a weak intermolecular C–H···Cg π-ring interaction and gives support to molecular packing stability in the unit cell. Comparison to a MOPAC AM1 computational calculation provides support to these observations.     

Crystal Structure of Meso-tetrakis[4-(pentyloxy)phenyl]porphyrin

Abstract  The crystal structure of the title compound, C₆₄H₇₀N₄O₄, has been determined by single crystal X-ray diffraction methods. The title compound crystallizes in the monoclinic space group P2(1)/c with cell dimensions a = 13.8946(3) ?, b = 16.1069(3) ?, c = 12.1974(2) ?, β = 93.4050(10)°, Z = 2. The porphyrin core to be composed of four pyrrole rings linked through methane carbon bridges. Each molecule lies across a crystallographic inversion center. The porphyrin core is planar, which facilitates π-electron delocalization. The inner nitrogen H atoms are found localized on opposite pyrrole rings and these rings differ structurally from the other two pyrrole rings. The imino H atoms form bifurcated intramolecular hydrogen bonds with the adjacent unprotonated N atoms due to the contract porphyrin core. Graphical Abstract  The crystal structure of meso-tetrakis[4-(pentyloxy)phenyl]porphyrin is reported in this paper.