Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Disodium 4,5,6-trihy-droxy-benzene-1,3-disulfonate dihydrate.

ABSTRACT: In the title compound, 2Na(+)·C(6)H(4)O(9)S(2) (2-)·2H(2)O, the benzene rings of the 4,5,6-trihy-droxy-benzene-1,3-disulfonate ions, which are stacked parallel to each other forming rods parallel to the a axis, are slightly deformed (planarity, symmetry) mainly because of the high degree of substitution. The two sodium ions, located within pockets of the anion rods, are coordinated by six and seven O atoms, resulting in octa-hedral and penta-gonal-bipyramidal coordinations, respectively. In addition to these coordinative bonds towards sodium, an extended network of intra- and inter-molecular hydrogen bonds occurs.

SUBMITTER: Song E

PROVIDER: S-EPMC2983229 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Disodium 4,5,6-trihy-droxy-benzene-1,3-disulfonate dihydrate.

Song E E Podschun J J Wilberts H H Beginn U U Reuter H H

Acta crystallographica. Section E, Structure reports online 20100915 Pt 10

In the title compound, 2Na(+)·C(6)H(4)O(9)S(2) (2-)·2H(2)O, the benzene rings of the 4,5,6-trihy-droxy-benzene-1,3-disulfonate ions, which are stacked parallel to each other forming rods parallel to the a axis, are slightly deformed (planarity, symmetry) mainly because of the high degree of substitution. The two sodium ions, located within pockets of the anion rods, are coordinated by six and seven O atoms, resulting in octa-hedral and penta-gonal-bipyramidal coordinations, respectively. In addi ...[more]

PMID: 21587412

Similar Datasets

Tetra-kis[diamminesilver(I)] bis-(2-hy-droxy-5-methyl-benzene-1,3-disulfonate) monohydrate.

Project description:In the crystal structure of the title salt, [Ag(NH(3))(2)](4)(C(7)H(6)O(7)S(2))(2)·H(2)O, the four independent Ag(I) complex cations all lie on special positions of m site symmetry, as do the two independent 2-hy-droxy-5-methyl-benzene-1,3-disulfonate anions. The Ag(I) cations exist in an almost linear coordination geometry [N-Ag-N = 175.2?(2), 178.08?(16), 175.8?(2) and 178.20?(19)°]. The water mol-ecule is disordered about a mirror plane. Two independent complex cations are linked by an Ag?Ag inter-action of 3.3151?(1)?Å, furnishing a linear [Ag(NH(3))(2)](n) polycationic chain running along b. The free complex cations, polycationic chain and 2-hy-droxy-5-methyl-benzene-1,3-disulfonate anions inter-act via N-H?O and O-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3238693 | biostudies-literature

(E)-N'-(2,3,4-Trihy-droxy-benzyl-idene)-isonicotinohydrazide dihydrate.

Project description:In the title isoniazid derivative, C(13)H(11)N(3)O(4)·2H(2)O, the Schiff base mol-ecule exists in an E configuration with respect to the acyclic C=N bond. An intra-molecular O-H?N hydrogen bond forms a six-membered ring, producing an S(6) ring motif. The essentially planar pyridine ring [maximum deviation = 0.0119?(8)?Å] is inclined at a dihedral angle of 7.30?(4)° with respect to the benzene ring. In the crystal, inter-molecular O-H?N, O-H?O, N-H?O and C-H?O hydrogen bonds link the mol-ecules into two-dimensional arrays lying parallel to the (10) plane. These arrays are further inter-connected into a three-dimensional extended network via O-H?O and C-H?O hydrogen bonds. A weak inter-molecular ?-? inter-action [centroid-to-centroid distance = 3.5627?(5)?Å] is also observed.

| S-EPMC3009032 | biostudies-literature

Bis(dimethyl-ammonium) 2,5-dihy-droxy-benzene-1,4-disulfonate.

Project description:In the crystal of the title salt, 2C(2)H(8)N(+)·C(6)H(4)O(8)S(2) (2-), the anion lies on a center of inversion. The dimethyl-ammonium cation forms one N-H?O hydrogen bond and another bifurcated N-H?O hydrogen bond. The hy-droxy group links with the sulfonyl group via an inter-molecular O-H?O hydrogen bond. These N-H?O and O-H?O hydrogen bonds generate a three-dimensional network.

| S-EPMC3275289 | biostudies-literature

(2E,4R,5R,6S)-2-(4,5,6-Trihy-droxy-cyclo-hex-2-en-1-yl-idene)acetonitrile.

Project description:The crystal structure of the title compound, C(8)H(9)NO(3), is characterized by a complex three-dimensional hydrogen-bond network in which every mol-ecule is connected to six symmetry-related neighbours.

| S-EPMC3435749 | biostudies-literature

(E)-1-(2,4,6-Trihy-droxy-benzyl-idene)-4-ethyl-thio-semicarbazide dihydrate.

Project description:In the title mol-ecule, C(10)H(13)N(3)O(3)S·2H(2)O, the thio-semi-carbazide =N-NH-C(=S)-NH- fragment [torsion angle = 0.2 (1)°] is nearly coplanar with the benzene ring [dihedral angle = 2.4 (1)°]. The benzene ring and semicarbazide moiety are located on opposite sites of the C=N bond, showing an E configuration. The hy-droxy, imino and water H atoms are engaged in extensive hydrogen bonding, forming a three-dimensional network.

| S-EPMC3007985 | biostudies-literature

Penta-aqua-(acetonitrile-?N)zinc(II) 4,6-dihydroxy-benzene-1,3-disulfonate trihydrate.

Project description:In the title compound, [Zn(CH(3)CN)(H(2)O)(5)](C(6)H(4)O(8)S(2))·3H(2)O, the Zn(II) ion lies on a mirror plane and is octa-hedrally coordinated by one acetonitrile ligand and five water mol-ecules. The 4,6-dihydroxy-benzene-1,3-disulfonate anion, acting as a counter-ion, is also located on the mirror plane. The crystal packing is stabilized by O-H?O hydrogen bonds, forming a three-dimensional supra-molecular network.

| S-EPMC2983642 | biostudies-literature

3,4,5-Trihy-droxy-benzohydrazidium perchlorate-3,4,5-trihy-droxy-benzohydrazide-water (1/1/1).

Project description:The crystal studied of the title compound, C(7)H(9)N(2)O(4) (+)·ClO(4) (-)·C(7)H(8)N(2)O(4)·H(2)O, was found to be a racemic twin with a 0.72?(18):0.28?(18) domain ratio. The hydrazidium group is close to planar, with an r.m.s deviation of 0.105?Å; the hydrazide group deviates more from planarity, with an r.m.s deviation of 0.174?Å. In the crystal, the hydrazidium cation, hydrazide mol-ecule, perchlorate anions and water mol-ecules are linked through O-H?O, N-H?O and C-H?O hydrogen bonds into a three-dimensional supra-molecular network. In addition, the benzene rings of the hydrazidium and hydrazide units are connected via ?-? inter-actions into infinite chains along the c axis; the centroid-centroid distances are 3.486?(3) and 3.559?(3)?Å.

| S-EPMC3200764 | biostudies-literature

3,4,5-Trihy-droxy-benzohydrazide.

Project description:In the title compound, C(7)H(8)N(2)O(4), the dihedral angle between the aromatic ring and the hydrazide grouping is 21.34?(7)°. In the crystal, the mol-ecules are linked into a three-dimensional network by O-H?O, O-H?N and N-H?O hydrogen bonds.

| S-EPMC3200770 | biostudies-literature

1,2,3-Trimeth-oxy-4,5,6-trinitro-benzene.

Project description:In the title mol-ecule, C(9)H(9)N(3)O(9), the three neighbouring nitro groups are tilted with respect to the benzene mean plane by 75.8?(1), 27.7?(1) and 68.1?(1)°. The methyl C atoms of the three neighbouring meth-oxy groups deviate from this plane by 0.976?(4), -1.425?(4) and 0.632?(4)?Å. The crystal packing exhibits weak C-H?O inter-actions.

| S-EPMC3295474 | biostudies-literature

Diacetatobis[1,3-bis-(benzimidazol-2-yl)benzene]zinc(II) dihydrate.

Project description:In the title complex, [Zn(CH(3)COO)(2)(C(20)H(14)N(4))(2)]·2H(2)O, the Zn(II) atom, which lies on a crystallographic twofold axis, is coordinated by two O atoms of two acetate ligands and two N atoms from two 1,3-bis-(benzimidazol-2-yl)benzene ligands in a distorted tetra-hedral geometry. The complex mol-ecules and solvent water mol-ecules are connected via O-H⋯N, O-H⋯O and N-H⋯O hydrogen bonds, forming a three-dimensional network.

| S-EPMC2960180 | 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