Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Aquabis[1-hydroxy-2-(imidazol-3-ium-1-yl)-1,1'-ethylidenediphophonato-?O,O']zinc(II) dihydrate.

ABSTRACT: In the title complex, [Zn(C(5)H(9)NO(7)P(2))(2)(H(2)O)]·2H(2)O, the zinc atom is coordinated by two zoledronate anions [zoledronate = (2-(1-imidazole)-1-hydr-oxy-1,1'-ethyl-idenediphophonate)] and one water mol-ecule. The coordination number is 5. There is one half-mol-ecule in the asymmetric unit, the zinc atom being located on a twofold rotation axis passing through the metal centre and the coordinating water O atom. The anion exists as a zwitterion with an overall charge of -1; the protonated nitro-gen in the ring has a positive charge and the two phospho-nates groups each have a single negative charge. Inter-molecular O-H?O hydrogen bonds link the mol-ecules. An N-H?O inter-action is also present.

SUBMITTER: Freire E

PROVIDER: S-EPMC2971399 | biostudies-literature | 2009 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Aquabis[1-hydroxy-2-(imidazol-3-ium-1-yl)-1,1'-ethylidenediphophonato-κO,O']zinc(II) dihydrate.

Freire Eleonora E Vega Daniel R DR

Acta crystallographica. Section E, Structure reports online 20091023 Pt 11

In the title complex, [Zn(C(5)H(9)NO(7)P(2))(2)(H(2)O)]·2H(2)O, the zinc atom is coordinated by two zoledronate anions [zoledronate = (2-(1-imidazole)-1-hydr-oxy-1,1'-ethyl-idenediphophonate)] and one water mol-ecule. The coordination number is 5. There is one half-mol-ecule in the asymmetric unit, the zinc atom being located on a twofold rotation axis passing through the metal centre and the coordinating water O atom. The anion exists as a zwitterion with an overall charge of -1; the protonated ...[more]

PMID: 21578165

Similar Datasets

Diaqua-bis[1-hydroxy-2-(imidazol-3-ium-1-yl)-1,1'-ethyl-idenediphophonato-?O,O']zinc(II).

Project description:In the title complex, [Zn(C(5)H(9)NO(7)P(2))(2)(H(2)O)(2)], the zinc atom is coordinated by two bidentate zoledronate [zoledronate = (2-(1-imidazole)-1-hydr-oxy-1,1'-ethyl-idenediphophonate)] ligands and two water mol-ecules. The coordination number is 6. There is one half-mol-ecule in the asymmetric unit with the zinc atom located on a crystallographic inversion centre. The anion exists as a zwitterion with an overall charge of -1; the protonated nitro-gen in the ring has a positive charge and the two phospho-nates groups each have a single negative charge. There are two intra-molecular O-H?O hydrogen bonds. The mol-ecules are linked into a chain by inter-molecular O-H?O hydrogen bonds. Adjacent chains are further linked by O-H?O hydrogen bonds involving the aqua ligands. An N-H?O inter-action is also observed.

| S-EPMC2971396 | biostudies-other

1,1'-[(Biphenyl-4,4'-di-yl)bis-(methyl-ene)]di-1H-imidazol-3-ium tetra-chlorido-mercurate(II).

Project description:In the title compound, (C(20)H(20)N(4))[HgCl(4)], the Hg(II) ion is four-coordinated in a tetra-hedral environment defined by four chloride ions. The dihedral angle between the two phenyl rings is 32.83?(15)°. The protonated 1,1'-[(biphenyl-4,4'-di-yl)bis-(meth-yl-ene)]di-1H-imidazol-3-ium cations, showing a cis conformation, link the [HgCl(4)](2-) anions into an R(4) (4)(42) motif via N-H?Cl hydrogen bonds.

| S-EPMC3238662 | biostudies-literature

1-(4-Carb-oxy-phen-yl)-1H-imidazol-3-ium chloride dihydrate.

Project description:In the crystal structure of the title compound, C(10)H(9)N(2)O(2) (+)·Cl(-)·2H(2)O, the components are linked by O-H⋯O, N-H⋯O, O-H⋯Cl and N-H⋯Cl hydrogen bonds. In the cation, the imidazole ring is oriented at a dihedral angle of 13.67 (17)° with respect to the benzene ring. In the crystal, π-π stacking occurs between nearly parallel benzene rings, which are oriented at a dihedral angle of 3.4 (1)°, the centroid-centroid distance being 3.798 (3) Å.

| S-EPMC3051584 | biostudies-literature

Crystal structure of zwitterionic 3,3'-[1,1'-(butane-1,4-di-yl)bis-(1<i>H</i>-imidazol-3-ium-3,1-di-yl)]bis-(propane-1-sulfonate) dihydrate.

Project description:The crystal structure of the title compound, C16H26N4O6S2·2H2O, a water-soluble di-N-heterocyclic carbene ligand precursor was determined using a single crystal grown by the slow cooling of a hot N,N-di-methyl-formamide solution of the compound. The dihydrate crystallizes in the monoclinic space group P21/c, with half of the zwitterionic mol-ecule and one water mol-ecule of crystallization in the asymmetric unit. The remaining part of the mol-ecule is completed by inversion symmetry. In the mol-ecule, the imidazole ring planes are parallel with a plane-to-plane distance of 2.741 (2) Å. The supra-molecular network is consolidated by hydrogen bonds of medium strength between the zwitterionic mol-ecules and the water mol-ecules of crystallization, as well as by π-π stacking inter-actions between the imidazole rings of neighbouring mol-ecules and C-H⋯O hydrogen-bonding inter-actions.

| S-EPMC7405557 | biostudies-literature

Diaqua-bis{[1-hydr-oxy-2-(1H-imidazol-3-ium-1-yl)ethane-1,1-di-yl]bis-(hydrogen phospho-nato)}manganese(II).

Project description:In the title compound, [Mn(C(5)H(9)N(2)O(7)P(2))(2)(H(2)O)(2)], the Mn(II) atom (site symmetry ) is coordinated by four phos-pho-n-ate O atoms from a pair of partially deprotonated 1-hydr-oxy-2-(imidazol-3-yl)ethane-1,1-bis-phophonic acid ligands (imhedpH(3) (-)) and two water mol-ecules, resulting in a slightly distorted trans-MnO(6) octa-hedral geometry for the metal ion. In the ligands, the imidazole units are protonated and two of the hydr-oxy O atoms of the phospho-nate groups are deprotonated and chelate the Mn(II), thus forming the neutral mol-ecule of the title compound. The two protonated O atoms within the phospho-nate groups of one imhedpH(3) (-) ligand act as hydrogen-bond acceptors for a bifurcated hydrogen bond originating from the coordinated water mol-ecule. The phospho-nate units of neigboring mol-ecules are connected with their equivalents in neighboring mol-ecules via two types of inversion-symmetric hydrogen-bonding arrangements with four and two strong O-H?O hydrogen bonds, respectively. The two inter-actions connect mol-ecules into infinite chains along [111] and [110], in combination forming a tightly hydrogen-bonded three-dimensional supra-molecular network. This network is further stabilized by additional hydrogen bonds between the protonated imidazole units and one of the coordinated P-O O atoms and by additional O-H?O hydrogen bonds between the water mol-ecules and the P=O O atoms of neigboring mol-ecules.

| S-EPMC2972148 | biostudies-literature

Bis{2-hydroxy-imino-N'-[1-(2-pyrid-yl)ethyl-idene]propanohydrazidato}zinc(II) dihydrate.

Project description:The title compound, [Zn(C(10)H(11)N(4)O(2))(2)]·2H(2)O, was prepared by the reaction between Zn(CH(3)COO)(2)·2H(2)O and 2-hydroxy-imino-N'-[1-(2-pyrid-yl)ethyl-idene]propano-hydrazide (Hpop). The central Zn(II) atom has a distorted tetra-gonal-bipyramidal coordination geometry formed by two amide O atoms and four N atoms of two azomethine and two pyridine groups. In the crystal, complex mol-ecules form layers parallel to the crystallographic b direction. The layers are connected by O-H⋯N and O-H⋯O hydrogen bonds involving the solvent water mol-ecules.

| S-EPMC2979945 | biostudies-literature

Hexaaqua-zinc(II) bis-(4-hydroxy-benzene-sulfonate) dihydrate.

Project description:In the crystal structure of the title compound, [Zn(H(2)O)(6)](C(6)H(5)O(4)S)(2)·2H(2)O, the Zn(II) atom lies on a center of inversion. The complex cation inter-acts with the anion and uncoord-inated water mol-ecules by O-H?O hydrogen bonds, generating a three-dimensional network. The anion is disordered over two equal positions along the hydr-oxy-sulfonate C-C axis.

| S-EPMC2971186 | biostudies-literature

1-[6-(Hydroxy-meth-yl)-2-pyrid-yl]-3-(2,4,6-trimethyl-benz-yl)-1H-imidazol-3-ium bromide.

Project description:In the title compound, C(19)H(22)N(3)O(+)·Br(-), the imidazole ring is approximately coplanar with the pyridine ring [dihedral angle = 0.88 (13)°] and nearly perpendicular to the benzene ring [dihedral angle = 81.70 (13)°]. O-H⋯Br and C-H⋯Br hydrogen bonding helps to stabilize the crystal structure.

| S-EPMC2959624 | biostudies-literature

3,3'-(p-Phenyl-enedimethyl-ene)di-imidazol-1-ium bis-(3-carb-oxy-4-hydroxy-benzene-sulfonate) dihydrate.

Project description:In the title compound, C(14)H(16)N(4) (2+)·2C(7)H(5)O(6)S(-)·2H(2)O, the 3,3'-(p-phenyl-enedimethyl-ene)diimidazol-1-ium dication lies on a crystallographic inversion center. In the crystal structure, dications, anions and solvent water mol-ecules are linked via O-H?O, N-H?O and C-H?O hydrogen bonds, and C-H?? inter-actions, forming a three-dimensional network containing R(2) (2)(4), R(2) (4)(12), R(4) (4)(22), R(8) (10)(32) and R(12) (14)(66) ring motifs.

| S-EPMC2968313 | biostudies-literature

2-{(E)-[1-(2-Hydroxy-ethyl)-3,3-dimethyl-3H-indol-1-ium-2-yl]vin-yl}-6-hydroxy-meth-yl-4-nitro-phenolate dihydrate.

Project description:The title merocyanine-type mol-ecule, C(21)H(22)N(2)O(5)·2H(2)O, crystallizes in a zwitterionic form and has an E configuration at the styryl C=C bond. The styryl part of the mol-ecule and the indolium ring are slightly twisted and form a dihedral angle of 13.4?(1)°. The 1.274?(3)?Å?C-O bond length in the phenolate fragment is the longest among similar mol-ecules. Hydrogen bonds between solvent water mol-ecules, two hydroxyl groups and the phenolate O atom dictate the packing arrangement of mol-ecules in the crystal and join the mol-ecules into a two-dimensional polymeric network which propagates parallel to (001). Four water mol-ecules and four hydr-oxy groups form a centrosymmetric homodromic cyclic motif of O-H?O hydrogen bonds. Another cyclic centrosymmetric motif is generated by four water mol-ecules and two phenolate O atoms.

| S-EPMC2977230 | 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