Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Di-?-aqua-bis-{triaqua-[5-(1-oxopyridin-4-yl)tetra-zol-1-ido]sodium}.

ABSTRACT: In the title compound, [Na(2)(C(6)H(4)N(5)O)(2)(H(2)O)(8)], the Na(I) atom is in a distorted octahedral environment defined by six O atoms, one from the 5-(1-oxopyridin-4-yl)tetra-zolide anion and five from water mol-ecules. Two water mol-ecules act as bridging ligands, resulting in the formation of dimeric units organized around inversion centers. In the organic anion, the pyridine and tetra-zole rings are nearly coplanar, forming a dihedral angle of 4.62?(1)°. The dimeric units and organic anions are connected by O-H?O and O-H?N hydrogen bonds, leading to the formation of a three-dimensional network.

SUBMITTER: Dai J

PROVIDER: S-EPMC3050412 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Di-μ-aqua-bis-{triaqua-[5-(1-oxopyridin-4-yl)tetra-zol-1-ido]sodium}.

Dai Jing J Chen Xin-Yuan XY

Acta crystallographica. Section E, Structure reports online 20101224 Pt 1

In the title compound, [Na(2)(C(6)H(4)N(5)O)(2)(H(2)O)(8)], the Na(I) atom is in a distorted octahedral environment defined by six O atoms, one from the 5-(1-oxopyridin-4-yl)tetra-zolide anion and five from water mol-ecules. Two water mol-ecules act as bridging ligands, resulting in the formation of dimeric units organized around inversion centers. In the organic anion, the pyridine and tetra-zole rings are nearly coplanar, forming a dihedral angle of 4.62 (1)°. The dimeric units and organic ani ...[more]

PMID: 21522524

Similar Datasets

Crystal structure of poly[di-?-aqua-{5-[(1Z)-2-(4-chloro-phen-yl)-1-cyano-ethenyl]-1,2,3,4-tetra-zol-1-ido-?N (1)}sodium].

Project description:In the title compound, [Na(C10H5ClN5)(H2O)2] n , infinite chains of [Na(H2O)2](+) cations having a diamond-shaped cross-section and running parallel to the b axis are formed. O-H?N hydrogen bonds to the anions generate layers parallel to (100) which have the chloro-benzene-cyano-ethenyl substituents protruding from both surfaces. The sodium ion makes a short contact of 2.4801?(13)?Å with the N atom of the tetra-zolide ring which is syn to the cyano N atom.

| S-EPMC4420058 | biostudies-literature

catena-Poly[(trans-diaqua-cadmium)-bis-{?-5-[4-(1H-imidazol-1-yl)phen-yl]tetra-zol-1-ido}].

Project description:In the title compound, [Cd(C(10)H(7)N(6))(2)(H(2)O)(2)], the Cd(II) atom lies on an inversion centre and is coordinated by four N atoms from 5-[4-(1H-imidazol-1-yl)phen-yl]tetra-zol-1-ide ligands and two O atoms from the coordinated water mol-ecules in an octa-hedral arrangement. The complex polymeric chains are inter-connected via inter-molecular water O-H?N hydrogen bonds into a three-dimensional network.

| S-EPMC3344330 | biostudies-literature

Hexa-aqua-zinc(II) dinitrate bis-[5-(pyridinium-3-yl)tetra-zol-1-ide].

Project description:Hexa-aqua-zinc(II) dinitrate 5-(pyridinium-3-yl)tetra-zol-1-ide, [Zn(H2O)6](NO3)2·2C6H5N5, crystallizes in the space group P . The asymmetric unit contains one zwitterionic 5-(pyridinium-3-yl)tetra-zol-1-ide mol-ecule, one NO3- anion and one half of a [Zn(H2O)6]2+ cation ( symmetry). The pyridinium and tetra-zolide rings in the zwitterion are nearly coplanar, with a dihedral angle of 5.4 (2)°. Several O-H⋯N and N-H⋯O hydrogen-bonding inter-actions exist between the [Zn(H2O)6]2+ cation and the N atoms of the tetra-zolide ring, and between the nitrate anions and the N-H groups of the pyridinium ring, respectively, giving rise to a three-dimensional network. The 5-(pyridinium-3-yl)tetra-zol-1-ide mol-ecules show parallel-displaced π-π stacking inter-actions; the centroid-centroid distance between adjacent tetra-zolide rings is 3.6298 (6) Å and that between the pyridinium and tetra-zolide rings is 3.6120 (5) Å.

| S-EPMC6127703 | biostudies-literature

Di-aqua-bis-{μ-1,5-bis-[(pyridin-2-yl)methyl-idene]carbonohydrazide(1-)}di-μ-chlorido-tetra-chlorido-tetra-zinc(II).

Project description:A tetra-nuclear ZnII complex, [Zn4(C13H11N6O)2Cl6(H2O)2] or {[Zn2(HL)(H2O)(Cl2)](μCl)2[Zn2(HL)(H2O)(Cl)]}2, was synthesized by mixing an equimolar amount of a methanol solution containing ZnCl2 and a methanol solution containing the ligand H2 L [1,5-bis-(pyridin-2-yl-methyl-ene)carbono-hydrazide]. In the tetra-nuclear complex, each of the two ligand mol-ecules forms a dinuclear unit that is connected to another dinuclear unit by two bridging chloride anions. In each dinuclear unit, one ZnII cation is penta-coordinated in a N2OCl2 in a distorted square-pyramidal geometry, while the other ZnII cation is hexa-coordinated in a N3OCl2 environment with a distorted octa-hedral geometry. The basal plane around the penta-coordinated ZnII cation is formed by one chloride anion, one oxygen atom, one imino nitro-gen atom and one pyridine nitro-gen atom with the apical position occupied by a chloride anion. The basal plane of the hexa-coordinated ZnII cation is formed by one chloride anion, one hydrazinyl nitro-gen atom, one imino nitro-gen atom and one pyridine nitro-gen atom with the apical positions occupied by a water oxygen atom and a bridged chloro anion from another dinuclear unit, leading to a tetra-nuclear complex. A series of intra-molecular C-H⋯Cl hydrogen bonds is observed in each tetra-nuclear unit. In the crystal, the tetra-nuclear units are connected by inter-molecular C-H⋯Cl, C-H⋯O and N-H⋯O hydrogen bonds, forming a planar two-dimensional structure in the ac plane.

| S-EPMC7405581 | biostudies-literature

Tetra-kis(dimethyl-ammonium) trans-di-chloridobis[5,5'-(pyrazine-2,3-diyl)bis(1H-tetra-zol-1-ido-?N(1))]copper(II).

Project description:The title compound, (C(2)H(8)N)(4)[Cu(C(6)H(2)N(10))(2)Cl(2)], consists of an anionic complex which is composed of a Cu(II) ion surrounded by four N atoms from two pyrazine-2,3-diylbis(1H-tetra-zol-1-ide) ligands, and two Cl(-) atoms in a trans-Cl(2)N(4) coordination geometry; the Cu(II) atom lies on a site of symmetry 2/m. The Cu-Cl distance of 2.8719?(5)?Å is long due to the Jahn-Teller distortion of the d(9) electron configuration of Cu(II) ion. The tetra-zole and pyrazine rings make an N-C-C-N torsion angle of 38.25?(17)°. The charge of the anionic complex is balanced by four dimethyl-ammonium cations, which inter-act with the anionic complexes via N-H?N and N-H?Cl hydrogen bonds.

| S-EPMC3470127 | biostudies-literature

catena-Poly[[tetra-aqua-cadmium]-?-5,5'-(1,4-phenyl-ene)di(tetra-zol-2-ido)-?(2) N (2):N (2')].

Project description:In the title compound, [Cd(C8H4N8)(H2O)4] n , 5,5'-(1,4-phenyl-ene)di(tetra-zol-2-ide) (L) ligands bridge Cd(II) atoms into polymeric chains along [201]. The Cd(II) atom is situated on an inversion centre and is coordinated by two N atoms from two L ligands and by four water O atoms in a distorted octa-hedral geometry. In the L ligand, the benzene ring resides on an inversion centre and the tetra-zole rings are twisted from its plane by 22.3?(1)°. An extensive hydrogen-bonding network formed by classical O-H?N and O-H?O inter-actions consolidates the crystal packing, linking the poymeric chains into a three-dimensional structure.

| S-EPMC3647818 | biostudies-other

Crystal structures of the three closely related compounds: bis-[(1<i>H</i>-tetra-zol-5-yl)meth-yl]nitramide, tri-amino-guanidinium 5-({[(1<i>H</i>-tetra-zol-5-yl)meth-yl](nitro)-amino}-meth-yl)tetra-zol-1-ide, and di-ammonium bis-[(tetra-zol-1-id-5-yl)meth-yl]nitramide monohydrate.

Project description:In the mol-ecule of neutral bis-[(1H-tetra-zol-5-yl)meth-yl]nitramide, (I), C4H6N10O2, there are two intra-molecular N-H⋯O hydrogen bonds. In the crystal, N-H⋯N hydrogen bonds link mol-ecules, forming a two-dimensional network parallel to (-201) and weak C-H⋯O, C-H⋯N hydrogen bonds, and inter-molecular π-π stacking completes the three-dimensional network. The anion in the molecular salt, tri-amino-guanidinium 5-({[(1H-tetra-zol-5-yl)meth-yl](nitro)-amino}-meth-yl)tetra-zol-1-ide, (II), CH9N6+·C4H5N10O2-, displays intra-molecular π-π stacking and in the crystal, N-H⋯N and N-H⋯O hydrogen bonds link the components of the structure, forming a three-dimensional network. In the crystal of di-ammonium bis-[(tetra-zol-1-id-5-yl)meth-yl]nitramide monohydrate, (III), 2NH4+·C4H4N10O22-·H2O, O-H⋯N, N-H⋯N, and N-H⋯O hydrogen bonds link the components of the structure into a three-dimensional network. In addition, there is inter-molecular π-π stacking. In all three structures, the central N atom of the nitramide is mainly sp2-hybridized. Bond lengths indicate delocalization of charges on the tetra-zole rings for all three compounds. Compound (II) was found to be a non-merohedral twin and was solved and refined in the major component.

| S-EPMC5499290 | biostudies-literature

Bis[(1-methyl-1H-tetra-zol-5-yl)sulfan-yl]methane.

Project description:The mol-ecule of the title compound, C(5)H(8)N(8)S(2), lies on a twofold rotation axis that relates on 1-methyl-tetra-zolyl group to the other; the five-membered rings are twisted by 53.1?(1)°.

| S-EPMC3100044 | biostudies-literature

Bis[(1-methyl-1H-tetra-zol-5-yl)sulfan-yl]ethane.

Project description:The title compound, C(6)H(10)N(8)S(2), was prepared by the nucleophilic substitution reaction of 5-mercapto-1-methyl-tetra-zole and dichloro-ethane. In the crystal, the mol-ecule possesses an approximate non-crystallographic twofold symmetry axis. The crystal packing is stabilized by weak inter-molecular C-H⋯N and π-π inter-actions [centroid-centroid distances = 3.448 (6), 3.5085 (5) and 3.4591 (2) Å]. The two five-membered rings form a dihedral angle of 1.9 (2)°.

| S-EPMC3151974 | biostudies-literature

1,2-Bis(1H-tetra-zol-5-yl)benzene dihydrate.

Project description:The asymmetric unit of the title compound, C(8)H(6)N(8)·2H(2)O, contains one half-mol-ecule, with the benzene ring on a centre of symmetry, and two uncoordinated water mol-ecules. The benzene ring is oriented at a dihedral angle of 34.43?(12)° with respect to the tetra-zole ring. Strong O-H?N hydrogen bonds link the water mol-ecules to the N atoms of the tetra-zole ring. In the crystal structure, strong inter-molecular O-H?O and O-H?N hydrogen bonds link the mol-ecules into a network. One of the water H atoms is disordered over two positions and was refined with occupancies of 0.50.

| S-EPMC2969647 | 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