Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Bis(2-hy-droxy-benzoato-?O)bis-[3-(4-meth-oxy-phen-yl)-4-(4-methyl-phen-yl)-5-(2-pyrid-yl)-4H-1,2,4-triazole-?N,N]copper(II) dihydrate.

ABSTRACT: In the title complex, [Cu(C(7)H(5)O(3))(2)(C(21)H(18)N(4)O)(2)]·2H(2)O, the Cu(II) atom is located on a centre of inversion and exists in a tetra-gonally distorted octahedral geometry with a CuN(4)O(2) chromophore. The intra-molecular O-H?O hydrogen bond is highly strained due to the mol-ecular geometry and, as a result, is much shorter than expected. Inter-molecular C-H?O and C-H?O inter-actions are also observed.

SUBMITTER: Liu Y

PROVIDER: S-EPMC3120391 | biostudies-literature | 2011 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Bis(2-hy-droxy-benzoato-κO)bis-[3-(4-meth-oxy-phen-yl)-4-(4-methyl-phen-yl)-5-(2-pyrid-yl)-4H-1,2,4-triazole-κN,N]copper(II) dihydrate.

Liu Yan Y Wang Zuoxiang Z Zhang Hai H

Acta crystallographica. Section E, Structure reports online 20110507 Pt 6

In the title complex, [Cu(C(7)H(5)O(3))(2)(C(21)H(18)N(4)O)(2)]·2H(2)O, the Cu(II) atom is located on a centre of inversion and exists in a tetra-gonally distorted octahedral geometry with a CuN(4)O(2) chromophore. The intra-molecular O-H⋯O hydrogen bond is highly strained due to the mol-ecular geometry and, as a result, is much shorter than expected. Inter-molecular C-H⋯O and C-H⋯O inter-actions are also observed. ...[more]

PMID: 21754601

Similar Datasets

3,4-Bis(2-pyrid-yl)-5-(3-pyrid-yl)-4H-1,2,4-triazole.

Project description:In the title mol-ecule, C(17)H(12)N(6), the 2-pyridyl rings in the 3- and 4-positions and the 3-pyridyl ring in the 5-position make dihedral angles of 29.78?(16), 67.06?(16) and 32.97?(16)°, respectively, with the triazole group. The dihedral angle between the two 2-pyridyl rings is 65.72?(15)°. The dihedral angles between the 3-pyridyl ring and the two 2-pyridyl rings in the 3- and 4-positions are 61.28?(15) and 63.11?(15)°, respectively. In the crystal, C-H?? and ?-? inter-actions [centroid-centroid distance = 3.6248?(19)?Å] link the mol-ecules, forming a two-dimensional network.

| S-EPMC3089253 | biostudies-literature

catena-Poly[[[bis-(4-bromo-benzoato-κO)zinc]-μ-1,2-bis-(4-pyrid-yl)ethene-κN:N'] acetonitrile monosolvate].

Project description:In the title coordination compound, {[Zn(C(7)H(4)BrO(2))(2)(C(12)H(10)N(2))]·CH(3)CN}(n), the Zn(II) atom is four-coordinated in a distorted tetra-hedral environment by two carboxyl-ate O atoms from two different 4-bromo-benzoate (bpe) ligands and two N atoms from two symmetry-related 1,2-bis-(4-pyrid-yl)ethene ligands. The Zn(II) atoms are bridged by the bpe ligands, which lie across centres of inversion, forming a zigzag chain along [001]. The void space of each unit cell is occupied by an acetonitrile solvent mol-ecule, which is connected to the complex mol-ecule by a weak C-H⋯N hydrogen bond.

| S-EPMC3246974 | biostudies-literature

Bis[(1S,1'S)-1,1'-(4-amino-4H-1,2,4-triazole-3,5-di-yl)diethanol-κN]bis-(nitrato-κO)zinc.

Project description:In the title homochiral mononuclear compound, [Zn(NO(3))(2)(C(6)H(12)N(4)O(2))(2)], the Zn(II) atom is located on a twofold rotation axis and coordinated by two N atoms from two ligands and two O atoms from two NO(3) (-) anions, adopting a distorted tetra-hedral coordination geometry. The compound is enanti-omerically pure and corresponds to the S diastereoisomer, with the optical activity originating from the chiral ligand. In the crystal, mol-ecules are connected into three-dimensional supra-molecular networks through O-H⋯O, O-H⋯N and N-H⋯O hydrogen bonds.

| S-EPMC3274914 | biostudies-literature

Bis(μ-3-hydroxy-benzoato)-κO:O;κO:O-bis-[bis-(1H-benzimidazole-κN)(3-hydroxy-benzoato-κO)nickel(II)] bis-(1H-benzimidazole-κN)bis-(3-hy-droxy-benzoato-κO)nickel(II) hexa-hydrate.

Project description:The title compound, [Ni(2)(C(7)H(5)O(3))(4)(C(7)H(6)N(2))(4)][Ni(C(7)H(5)O(3))(2)(C(7)H(6)N(2))(2)]·6H(2)O, is a mononuclear/dinuclear nickel(II) cocrystal, the two mol-ecular species inter-acting through hydrogen bonds that involve the uncoordinated water mol-ecules. In the mononuclear species, the Ni(II) ion, located on an inversion center, is coordinated by two 1H-benzimidazole (bzim) ligands and two 3-hydroxy-benzoate (hba) anions in a square-planar geometry. In the centrosymmetric dinuclear species, the Ni(II) ion is coordinated by two bzim ligands and three hba anions in a square-pyramidal geometry; of the two independent hba anions, one bridges two Ni(II) ions with both carboxylate and hydroxyl groups whereas the other coordin-ates in a unidentate manner to the Ni(II) ion. The apical Ni-O(hydrox-yl) bond is 0.39 Å longer than the basal Ni-O(carbox-yl) bonds. The face-to-face separation of 3.326 (9) Å indicates the existence of π-π stacking between parallel bzim ligands of adjacent dinuclear entities. Extensive N-H⋯O and O-H⋯O hydrogen bonds help to stabilize the crystal structure.

| S-EPMC2960256 | biostudies-literature

4-(3-Methyl-phen-yl)-3-phenyl-5-(2-pyrid-yl)-4H-1,2,4-triazole.

Project description:In the title compound, C(20)H(16)N(4), the m-tolyl and phenyl substituents form dihedral angles of 74.20?(6) and 36.94?(8)°, respectively, with the 1,2,4-triazole ring and the dihedral angle between the triazole and pyridine rings is 36.06?(9)°. In the crystal, mol-ecules are linked by C-H?N and C-H?? inter-actions.

| S-EPMC2971754 | biostudies-literature

Crystal structure of di-aqua-bis-(4-tert-butyl-benzoato-κO)bis-(nicotinamide-κN (1))cobalt(II) dihydrate.

Project description:The asymmetric unit of the mononuclear cobalt complex, [Co(C11H13O2)2(C6H6N2O)2(H2O)2]·2H2O, contains one half of the complex mol-ecule, one coordinating and one non-coordinating water mol-ecule, one 4-tert-butyl-benzoate (TBB) ligand and one nicotinamide (NA) ligand; the Co atom lies on an inversion centre. All ligands coordinating to the Co atom are monodentate. The four nearest O atoms around the Co atom form a slightly distorted square-planar arrangement, with the distorted octa-hedral coordination completed by the two pyridine N atoms of the NA ligands at distances of 2.1638 (11) Å. The coordinating water mol-ecules are hydrogen bonded to the carboxyl O atoms [O ⋯ O = 2.6230 (17) Å], enclosing an S(6) hydrogen-bonding motif, while inter-molecular O-H⋯O hydrogen bonds link two of the non-coordinating water mol-ecules to the coordinating water mol-ecules and NA anions. The dihedral angle between the planar carboxyl-ate group and the adjacent benzene ring is 29.09 (10)°, while the benzene and pyridine rings are oriented at a dihedral angle of 88.53 (4)°. In the crystal, O-H⋯O and N-H⋯O hydrogen bonds link the mol-ecules, enclosing R 2 (2)(8), R 2 (2)(10) and R 4 (4)(12) ring motifs, forming layers parallel to (001). The C and H atoms of the tert-butyl group of the TBB ligand are disordered over two sets of sites with an occupancy ratio of 0.631 (5):0.369 (5).

| S-EPMC4992899 | biostudies-literature

Bis(4-meth-oxy-benzoato)-κO,O';κO-bis-(nicotinamide-κN)zinc(II).

Project description:The asymmetric unit of the title complex, [Zn(C(8)H(7)O(3))(2)(C(6)H(6)N(2)O)(2)], contains three crystallographically independent mol-ecules with similar configurations. The Zn(II) cation is coordinated by two N atoms of two nicotinamide ligands and three O atoms from two 4-meth-oxy-benzoate anions in a distorted trigonal-bipyramidal geometry. In each independent mol-ecule, one Zn-O bond distance [2.5181 (12), 2.5931 (12) and 2.4085 (12) Å for the three mol-ecules] is significantly longer than the other two. In the crystal structure, extensive N-H⋯O and C-H⋯O hydrogen bonding links the mol-ecules into a three-dimensional network. π-π contacts between the pyridine rings and between the pyridine and benzene rings [centroid-centroid distances = 3.7655 (9) and 3.8453 (10) Å, respectively] further stabilize the crystal structure.

| S-EPMC3007960 | biostudies-literature

Bis[(2-quinol-yl)methane-diol-κN,O](sulfato-κO)copper(II) dihydrate.

Project description:In the title compound, [Cu(SO(4))(C(10)H(9)NO(2))(2)]·2H(2)O, the Cu(II) ion is chelated by two (2-quinol-yl)methane-diol ligands and coordinated by a monodentate sulfate ligand in a distorted trigonal-bipyramidal environment, with O atoms occupying the equatorial sites and N atoms in the axial sites. The dihedral angle between the two essentially planar quinoline ring systems is 45.02 (9)°. In the crystal structure, an extensive O-H⋯O hydrogen-bonding network forms layers parallel to the ab plane.

| S-EPMC2960162 | biostudies-literature

Bis[(2-amino-phen-yl)methanol-κN,O]bis-(nitrato-κO)zinc(II).

Project description:In the title compound, [Zn(NO(3))(2)(C(7)H(9)NO)(2)], the Zn(II) atom, lying on a twofold rotation axis, is six-coordinated in a distorted octa-hedral geometry by two N atoms and two O atoms from two (2-amino-phen-yl)methanol ligands and two O atoms from two monodentate nitrate anions. Inter-molecular N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds stabilize the crystal structure.

| S-EPMC3007881 | biostudies-literature

Bis[(2-amino-phen-yl)methanol-κN,O]bis-(nitrato-κO)cobalt(II).

Project description:The asymmetric unit of the title compound, [Co(NO(3))(2)(C(7)H(9)NO)(2)], contains one-half of the mol-ecule. The Co(II) atom (site symmetry 2) is six-coordinate in a distorted octahedral configuration bonded by two N and two O atoms from two (2-amino-phen-yl)methanol ligands and two O atoms from the two nitrate anions. Crystal packing is stabilized by inter-molecular N-H⋯O, O-H⋯O and C-H⋯O hydrogen-bonding inter-actions.

| S-EPMC3007975 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data