Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of dilithium biphenyl-4,4'-di-sulfonate dihydrate.

ABSTRACT: The asymmetric unit of the title compound, μ-biphenyl-4,4'-di-sulfonato-bis-(aqua-lithium), [Li₂(C₁₂H₈O₆S₂)(H₂O)₂] or Li₂[Bph(SO₃)₂](H₂O)₂, consists of an Li ion, half of the diphenyl-4,4'-di-sulfonate [Bph(SO₃ ^-)₂] ligand, and a water mol-ecule. The Li ion exhibits a four-coordinate tetra-hedral geometry with three oxygen atoms of the Bph(SO₃ ^-)₂ ligands and a water mol-ecule. The tetra-hedral LiO₄ units, which are inter-connected by biphenyl moieties, form a layer structure parallel to (100). These layers are further connected by hydrogen-bonding inter-actions to yield a three-dimensional network.

SUBMITTER: Kumagai H

PROVIDER: S-EPMC10833366 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of dilithium biphenyl-4,4'-di-sulfonate dihydrate.

Kumagai Hitoshi H Kawata Satoshi S Ogihara Nobuhiro N

Acta crystallographica. Section E, Crystallographic communications 20240101 Pt 1

The asymmetric unit of the title compound, μ-biphenyl-4,4'-di-sulfonato-bis-(aqua-lithium), [Li2(C12H8O6S2)(H2O)2] or Li2[Bph(SO3)2](H2O)2, consists of an Li ion, half of the diphenyl-4,4'-di-sulfonate [Bph(SO3 -)2] ligand, and a water mol-ecule. The Li ion exhibits a four-coordinate tetra-hedral geometry with three oxygen atoms of t ...[more]

PMID: 38312157

Similar Datasets

Crystal structure of 4,4'-bipyridine-1,1'-diium naphthalene-2,6-di-sulfonate dihydrate.

Project description:The title hydrated mol-ecular organic salt, C10H10N2 (2+)·C10H6O6S2 (2-)·2H2O, crystallized with half a bipyridinium cation, half a naphthalene-2,6-di-sulfonate anion and a water mol-ecule in the asymmetric unit. The whole cation and anion are generated by inversion symmetry, the inversion centers being at the center of the bridging C-C bond of the cation, and at the center of the fused C-C bond of the naphthalene group of the anion. In the crystal, the anions and cations stack alternately along the a axis with π-π inter-actions [inter-centroid distance = 3.491 (1) Å]. The anions are linked via O-H⋯O(sulfonate) hydrogen bonds involving two inversion-related water mol-ecules, forming chains along [10-1]. These chains are bridged by bifurcated N-H⋯(O,O) hydrogen bonds, forming a three-dimensional framework structure. There are also C-H⋯O hydrogen bonds present, reinforcing the framework structure.

| S-EPMC4186165 | biostudies-literature

Crystal structure of dimethyl 4,4'-di-meth-oxy-biphenyl-3,3'-di-carboxyl-ate.

Project description:In the title compound, C18H18O6, the benzene rings are coplanar due to the centrosymmetric nature of the mol-ecule, with an inversion centre located at the midpoint of the C-C bond between the two rings. Consequently, the methyl carboxyl-ate substituents are oriented in a trans fashion with regards to the bond between the benzene rings. The methyl carboxyl-ate and meth-oxy substituents are rotated slightly out of plane relative to their parent benzene rings, with dihedral and torsion angles of 18.52 (8) and -5.22 (15)°, respectively. The shortest O⋯H contact between neighbouring mol-ecules is about 2.5 Å. Although some structure-directing contributions from C-H⋯O hydrogen-bonding inter-actions are possible, the crystal packing seems primarily directed by weak van der Waals forces.

| S-EPMC4778817 | biostudies-literature

Dipotassium 4,4'-(hexane-3,4-di-yl)bis-(benzene-sulfonate) dihydrate.

Project description:The anion of the title compound, also called sygethin dihydrate, 2K(+)·C(18)H(20)O(6)S(2) (2-)·2H(2)O, has crystallographic inversion symmetry. The K(+) cation is surrounded by eight O atoms in a distorted cubic coordination geometry, forming extended K-O-S networks. There are also O-H⋯O hydrogen bonds.

| S-EPMC2961949 | biostudies-literature

Crystal structure of 4,4'-(ethene-1,2-di-yl)dipyridinium bis-(3-carb-oxy-benzene-sulfonate).

Project description:In the title mol-ecular salt, C12H12N2 (2+)·2C7H5O5S(-), the complete dication is generated by crystallographic inversion symmetry. In the anion, the sulfonic acid group is deprotonated and the dihedral angle between the planes of the carb-oxy-lic acid group and the benzene ring is 12.41 (11)°. In the crystal, the anions are linked into inversion dimers by pairs of O-H⋯O hydrogen bonds, which generate R 2 (2)(16) loops. The dications link the anion dimers into [10-2] chains via N-H⋯O hydrogen bonds.

| S-EPMC4257284 | biostudies-literature

Biphenyl-3,3',4,4'-tetra-carboxylic acid dihydrate.

Project description:The asymmetric unit of the title compound, C(16)H(10)O(8)·2H(2)O, contains one-half of the centrosymmetric organic mol-ecule and one water mol-ecule. The dihedral angles between the carboxyl-ate groups and the adjacent phenyl ring are 71.31 (3) and 16.67 (3)°, while the carboxyl-ate groups are oriented at a dihedral angle of 72.01 (3)°. In the crystal structure, inter-molecular O-H⋯O and bifurcated O-H⋯(O,O) hydrogen bonds link the mol-ecules to form a three-dimensional supra-molecular network.

| S-EPMC2968332 | biostudies-literature

Dimethyl 2,2'-di-nitro-biphenyl-4,4'-di-carboxyl-ate.

Project description:The title compound, C16H12N2O8, exhibits two near-planar aromatic ester groups with ar-yl-ester dihedral angles of 2.1 (2) and 4.2 (3)°. The dihedral angle between the aromatic rings is 58.0 (1)°. The two nitro groups are tilted slightly from the plane of the aromatic rings, making dihedral angles of 14.1 (1) and 8.2 (2)°. In the crystal, mol-ecules are connected by weak C-H⋯O inter-actions, forming a three-dimensional network.

| S-EPMC3998396 | biostudies-literature

Crystal structure of di-ethyl-ammonium aniline-4-sulfonate anilinium-4-sulfonate.

Project description:The title compound, C4H12N+·C6H6NO3S-·C6H7NO3S, consists of an ion pair and a zwitterionic neutral mol-ecule. The cation adopts an extended conformation [C-C-N-C torsion angles = 177.1 (3) and -178.4 (3)°]. In the crystal, the components are linked by N-H⋯O and N-H⋯N hydrogen bonds, generating a three-dimensional network, which is consolidated by weak C-H⋯O inter-actions.

| S-EPMC5137620 | biostudies-literature

Bis(pyridinium) naphthalene-1,5-di-sulfonate dihydrate.

Project description:The asymmetric unit of the title organic salt, 2C(5)H(6)N(+)·C(10)H(6)O(6)S(2) (2-)·2H(2)O, consists of a pyridinium cation, half a naphthalene-1,5-disulfonate dianion and a water mol-ecule. The dianion has a crystallographically imposed centre of symmetry. In the crystal, N-H⋯O and O-H⋯O hydrogen bonds link cations, anions and water mol-ecules into a three-dimensional network.

| S-EPMC3344599 | biostudies-literature

Dimethyl 3,3'-di-meth-oxy-biphenyl-4,4'-di-carboxyl-ate.

Project description:In the title compound, C18H18O6, the biphenyl moiety is twisted with a dihedral angle of 29.11 (10)°. The carbometh-oxy groups form C-C-C-O torsion angles of -18.3 (3) and -27.7 (3)° with the attached rings, as a result of steric hindrances from the nearby meth-oxy groups. In the absence of stacking inter-actions and with no H⋯O contacts shorter than 2.7 Å, the packing is dominated by weaker van der Waals inter-actions.

| S-EPMC3998533 | biostudies-literature

catena-Poly[[[aqua-silver(I)]-μ-1,1'-(butane-1,4-di-yl)di-1H-imidazole-κN:N] hemi(biphenyl-4,4'-dicarboxyl-ate) dihydrate].

Project description:In the title compound, {[Ag(C(10)H(14)N(4))(H(2)O)](C(14)H(8)O(4))(0.5)·2H(2)O}(n), the Ag(I) ion is three-coordinated by two N atoms from two independent 1,1'-(butane-1,4-di-yl)di-1H-imidazole (BBI) ligands and one water O atom in a distorted T-shaped coordination geometry. The biphenyl-4,4'-dicarboxyl-ate (BPDC) dianions do not coordinate to Ag(I) ions but act as counter-ions. The Ag(I) ions are linked by BBI ligands, forming a zigzag chain. These chains are linked into a two-dimensional supra-molecular architecture by O-H⋯O hydrogen-bonding inter-actions between water mol-ecules and carboxyl-ate O atoms of the BPDC dianions.

| S-EPMC2971936 | 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