Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N,N'-Di-hydroxy-benzene-1,2:4,5-tetra-carboximide dihydrate.

ABSTRACT: In the title compound, C10H4N2O6·2H2O, the organic mol-ecule has crystallographically imposed inversion symmetry. The atoms of the three fused rings of the mol-ecule are coplanar within 0.0246?(8)?Å, while the two hy-droxy O atoms are displaced from the mean plane of the mol-ecule by 0.127?(1)?Å. In the crystal, infinite near-planar layers of close-packed mol-ecules are formed by hydrogen bonding between water O-H donor groups and carbonyl O-atom acceptors, and by weak inter-actions between C-H donor groups and water O-atom acceptors. The layers are parallel to the {102} family of planes. The stacked planes are held together by hydrogen bonding between N-OH donor groups and water O-atom acceptors.

SUBMITTER: Centore R

PROVIDER: S-EPMC3770415 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N,N'-Di-hydroxy-benzene-1,2:4,5-tetra-carboximide dihydrate.

Centore Roberto R Carella Antonio A

Acta crystallographica. Section E, Structure reports online 20130626 Pt 7

In the title compound, C10H4N2O6·2H2O, the organic mol-ecule has crystallographically imposed inversion symmetry. The atoms of the three fused rings of the mol-ecule are coplanar within 0.0246 (8) Å, while the two hy-droxy O atoms are displaced from the mean plane of the mol-ecule by 0.127 (1) Å. In the crystal, infinite near-planar layers of close-packed mol-ecules are formed by hydrogen bonding between water O-H donor groups and carbonyl O-atom acceptors, and by weak inter-actions between C-H ...[more]

PMID: 24046700

Similar Datasets

Crystal structure of N,N'-bis-(2,4-di-fluoro-benzo-yloxy)benzene-1,2:4,5-tetra-carboximide.

Project description:Mol-ecules of the title compound, C24H8F4N2O8, have Ci point-group symmetry in the crystal, as they lie on crystallographic inversion centres (Z' = 1/2). The di-fluoro-phenyl ring is disordered over two orientations; the final refined occupancy factors of the two components of disorder are 0.947 (4) and 0.053 (4). In the crystal, some Car-H⋯F inter-actions are present, which involve the most acidic H atom of the mol-ecule.

| S-EPMC5956342 | 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

Bis(propane-1,2-diammonium) benzene-1,2,4,5-tetra-carboxyl-ate dihydrate.

Project description:In the crystal of the title hydrated molecular salt, 2C(3)H(12)N(2) (2+)·C(10)H(2)O(8) (4-)·2H(2)O, the packing is stabilized by extensive N-H⋯O and O-H⋯O hydrogen-bonding inter-actions involving all three species, forming a supra-molecular three-dimensional structure. The tetraanion is generated by inversion.

| S-EPMC3011682 | biostudies-literature

Crystal structure of tetra-ethyl-ammonium chloride 3,4,5,6-tetra-fluoro-1,2-di-iodo-benzene.

Project description:Equimolar qu-anti-ties of tetra-ethyl-ammonium chloride (Et4NCl) and 3,4,5,6-tetra-fluoro-1,2-di-iodo-benzene (o-DITFB or o-C6F4I2) have been co-crystallized in a solution of di-chloro-methane yielding a pure halogen-bonded compound, 3,4,5,6-tetra-fluoro-1,2-di-iodo-benzene-tetra-ethyl ammonium chloride (2/1), Et4N(+)·Cl(-)·2C6F4I2, in the form of translucent needles. [(Et4NCl)(o-C6F4I2)2] packs in the C2/c space group. The asymmetric unit includes one mol-ecule of DITFB, one Et4N(+) cation located on a twofold rotation axis, and one chloride anion also located on a twofold rotation symmetry axis. This compound has an inter-esting halogen-bonding environment surrounding the halide. Here, the chloride anion acts as a tetra-dentate halogen bond acceptor and forms a distorted square-pyramidal geometry, with I?Cl(-)?I angles of 80.891?(6) and 78.811?(11)°, where two crystallographically distinct iodine atoms form halogen bonds with the chloride anion. Resulting from that square-pyramidal geometry are short contacts between some of the adjacent F atoms. Along the b axis, the halogen-bonding inter-action results in a polymeric network, producing a sheet in which the two closest chloride ions are 7.8931?(6)?Å apart. The Et4N(+) cation alternates in columns with the halide ion. The expected short contacts (shorter than the sum of their van der Waals radii) are observed for the halogen bonds [3.2191?(2) and 3.2968?(2)?Å], as well as almost linear angles [170.953?(6) and 173.529?(6)°].

| S-EPMC4420113 | biostudies-literature

Crystal structures of sodium-, lithium-, and ammonium 4,5-di-hydroxy-benzene-1,3-di-sulfonate (tiron) hydrates.

Project description:The solid-state structures of the Na+, Li+, and NH4+ salts of the 4,5-di-hydroxy-benzene-1,3-di-sulfonate (tiron) dianion are reported, namely disodium 4,5-di-hydroxy-benzene-1,3-di-sulfonate, 2Na+·C6H4O8S22-, μ-4,5-di-hydroxy-benzene-1,3-di-sulfonato-bis-[aqua-lithium(I)] hemihydrate, [Li2(C6H4O8S2)(H2O)2]·0.5H2O, and di-ammonium 4,5-di-hydroxy-benzene-1,3-di-sulfonate monohydrate, 2NH4+·C6H4O8S22-·H2O. Inter-molecular inter-actions vary with the size of the cation, and the asymmetric unit cell, and the macromolecular features are also affected. The sodium in Na2(tiron) is coordinated in a distorted octa-hedral environment through the sulfonate oxygen and hydroxyl oxygen donors on tiron, as well as an inter-stitial water mol-ecule. Lithium, with its smaller ionic radius, is coordinated in a distorted tetra-hedral environment by sulfonic and phenolic O atoms, as well as water in Li2(tiron). The surrounding tiron anions coordinating to sodium or lithium in Na2(tiron) and Li2(tiron), respectively, result in a three-dimensional network held together by the coordinate bonds to the alkali metal cations. The formation of such a three-dimensional network for tiron salts is relatively rare and has not been observed with monovalent cations. Finally, (NH4)2(tiron) exhibits extensive hydrogen-bonding arrays between NH4+ and the surrounding tiron anions and inter-stitial water mol-ecules. This series of structures may be valuable for understanding charge transfer in a putative solid-state fuel cell utilizing tiron.

| S-EPMC6038641 | biostudies-literature

4,5-Diamino-benzene-1,2-dicarbonitrile.

Project description:The mol-ecular skeleton of the title mol-ecule, C(8)H(6)N(4), is essentially planar [maximum deviation from the mean plane of 0.037 (2) Å]. All N atoms are involved in the formation of inter-molecular N-H⋯N hydrogen bonds. The crystal packing exhibits also dipole-dipole inter-actions between the cyano groups of neighbouring mol-ecules [C⋯C 3.473 (2) Å].

| S-EPMC2969096 | biostudies-literature

1,2-Diiodo-4,5-dimethyl-benzene.

Project description:The structure of the title compound, C(8)H(8)I(2), conforms closely to the mm2 symmetry expected for the free mol-ecule and is the first reported structure of a diiodo-dimethyl-benzene. Repulsion by neighboring I atoms and the neighboring methyl groups opposite to them results in a slight elongation of the mol-ecule along the approximate twofold rotation axis that bis-ects the ring between the two I atoms. In the extended structure, the mol-ecules form inversion-related pairs which are organized in approximately hexa-gonal close-packed layers and the layers then stacked so that mol-ecules in neighboring layers abut head-to-tail in a manner that optimizes dipole-dipole inter-actions.

| S-EPMC2969782 | biostudies-literature

Poly[tetra-kis-(?-benzene-1,2-dicarboxyl-ato)di-?-formato-penta-strontium(II)].

Project description:The asymmetric unit of the title complex, [Sr(5)(C(8)H(4)O(4))(4)(HCO(2))(2)](n), contains three independent Sr(II) ions, one of which is located on an inversion center. In the crystal, the Sr(II) ions (coordination numbers 8, 9 and 12) are connected by two crystallographically distinct benzene-1,2-dicarboxyl-ate ligands and one formate ligand, forming a two-dimensional polymer parallel to (001).

| S-EPMC3238585 | biostudies-literature

N,N'-Bis(1-acetyl-cyclo-hexyl)-1,8:4,5-naphthalene-tetra-carboximide.

Project description:The title compound, C(30)H(30)N(2)O(6), has crystallographic inversion symmetry with the nitro-gen atom and the two oxygen atoms of the naphthalene diimide system deviating by -0.243?(2), 0.109?(3) and 0.247?(2)?Å, respectively, from the plane defined by the carbon atoms.

| S-EPMC2970056 | biostudies-literature

Crystal structure of tetra-butyl-ammonium bromide-1,2-di-iodo-3,4,5,6-tetra-fluoro-benzene-di-chloro-methane (2/2/1).

Project description:The crystallization of a 1:1 molar solution of 1,2-di-iodo-3,4,5,6-tetra-fluoro-benzene (o-DITFB) and tetra-butyl-ammonium bromide (n-Bu4NBr) from di-chloro-methane yielded pure white crystals of a halogen-bonded compound, C16H36N(+)·Br(-)·C6F4I2·0.5CH2Cl2 or [(n-Bu4NBr)(o-DITFB)]·0.5CH2Cl2. The compound may be described as a quaternary system and may be classified as a salt-cocrystal solvate. The asymmetric unit contains one mol-ecule of solvent, two o-DITFB mol-ecules, two cations (n-Bu4N(+)) and two crystallographically distinct bromide ions [θI ⋯ Br- ⋯ I = 144.18 (1) and 135.35 (1)°]. The bromide ion is a bidentate halogen-bond acceptor which inter-acts with two covalently bonded iodines (i.e. halogen-bond donors), resulting in a one-dimensional polymeric zigzag chain network approximately along the a axis. The observed short contacts and angles are characteristic of the non-covalent inter-action [d C-I⋯Br = 3.1593 (4)-3.2590 (5) Å; θC-I⋯Br = 174.89 (7) and 178.16 (7)°]. It is noted that iodine acts as both a halogen-bond donor and a weak CH hydrogen-bond acceptor, while the bromide ions act as acceptors for weak CH hydrogen bonds and halogen bonds.

| S-EPMC4420043 | 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