Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Cyano-anilinium hydrogen oxalate hemihydrate.

ABSTRACT: In the title hydrated mol-ecular salt, C(7)H(7)N(2) (+)·C(2)HO(4) (-)·0.5H(2)O, contains a 3-cyano-anilinium cation, a hydrogen oxalate anion and half a water mol-ecule in an asymmetric unit. The dihedral angle between the CO(2)(H) and CO(2) planes of the hydrogen oxalate ion is 7.96?(1)°. In the crystal, the components are linked by N-H?O and O-H?O hydrogen bonds, forming a layer lying parallel to the ac plane.

SUBMITTER: Chen XY

PROVIDER: S-EPMC3379274 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-Cyano-anilinium hydrogen oxalate hemihydrate.

Chen Xin-Yuan XY

Acta crystallographica. Section E, Structure reports online 20120512 Pt 6

In the title hydrated mol-ecular salt, C(7)H(7)N(2) (+)·C(2)HO(4) (-)·0.5H(2)O, contains a 3-cyano-anilinium cation, a hydrogen oxalate anion and half a water mol-ecule in an asymmetric unit. The dihedral angle between the CO(2)(H) and CO(2) planes of the hydrogen oxalate ion is 7.96 (1)°. In the crystal, the components are linked by N-H⋯O and O-H⋯O hydrogen bonds, forming a layer lying parallel to the ac plane. ...[more]

PMID: 22719472

Similar Datasets

4-Chloro-anilinium hydrogen oxalate hemihydrate.

Project description:In the title hydrated mol-ecular salt, C(6)H(7)ClN(+)·C(2)HO(4) (-)·0.5H(2)O, the water O atom lies on a crystallographic twofold axis. In the crystal, the anions are linked by O-H⋯O hydrogen bonds, forming chains propagating along the b axis. These chains are inter-connected through O-H⋯O hydrogen bonds from the water mol-ecules and N-H⋯O hydrogen bonds from the cations, building layers parallel to the ab plane.

| S-EPMC2984091 | biostudies-literature

Allyl-ammonium hydrogen oxalate hemihydrate.

Project description:In the title hydrated mol-ecular salt, C3H8N(+)·C2HO4 (-)·0.5H2O, the water O atom lies on a crystallographic twofold axis. The C=C-C-N torsion angle in the cation is 2.8?(3)° and the dihedral angle between the CO2 and CO2H planes in the anion is 1.0?(4)°. In the crystal, the hydrogen oxalate ions are linked by O-H?O hydrogen bonds, generating [010] chains. The allyl-ammonium cations bond to the chains through N-H?O and N-H?(O,O) hydrogen bonds. The water mol-ecule accepts two N-H?O hydrogen bonds and makes two O-H?O hydrogen bonds. Together, the hydrogen bonds generate (100) sheets.

| S-EPMC4158551 | biostudies-literature

Crystal structure of iso-butyl-ammonium hydrogen oxalate hemihydrate.

Project description:In the title hydrated mol-ecular salt, C4H12N(+)·C2HO4 (-)·0.5H2O, the O atom of the water mol-ecule lies on a crystallographic twofold axis. The dihedral angle between the CO2 and CO2H planes of the anion is 18.47?(8)°. In the crystal, the anions are connected to each other by strong near-linear O-H?O hydrogen bonds. The water mol-ecules are located between the chains of anions and iso-butyl-amine cations; their O atoms participate as donors and acceptors, respectively, in O-H?O and N-H?O hydrogen bonds, which form channels (dimensions = 4.615 and 3.387?Å) arranged parallel to [010].

| S-EPMC4257255 | biostudies-literature

4-Cyano-anilinium bromide.

Project description:In the crystal structure of the title compound, C(7)H(7)N(2) (+)·Br(-), the cations are associated into inversion dimers through weak pairwise C-H?N hydrogen bonds. The dimers further form stepped sheets via weak pairwise C-H?N hydrogen bonds. In the sheets, the spacing between the mean planes of the laterally displaced aromatic rings in adjacent dimers is 1.124?(6)?Å. Three N-H?Br inter-actions and two weak C-H?Br inter-actions per cation tie the sheets together.

| S-EPMC3470237 | biostudies-literature

2-Cyano-anilinium bromide.

Project description:In the cation of the title compound, C(7)H(7)N(2) (+)·Br(-), the nitrile group and the benzene ring are almost coplanar (r.m.s. deviation = 0.0043?Å). In the crystal, the cations and anions are connected by inter-molecular N-H?Br hydrogen bonds, forming a two-dimensional network parallel to (010).

| S-EPMC2970252 | biostudies-literature

4-Cyano-anilinium perchlorate.

Project description:The title compound, C(7)H(7)N(2) (+)·ClO(4) (-), comprises discrete ions which are inter-connected by N-H?O hydrogen bonds, leading to a neutral one-dimensional network along the [100] direction.

| S-EPMC2959313 | biostudies-literature

2-Cyano-anilinium perchlorate.

Project description:In the title compound, C(7)H(7)N(2) (+)·ClO(4) (-), the cation is almost planar (r.m.s. deviation = 0.042?Å). In the crystal structure, the cations and anions are linked into a two-dimensional network parallel to (100) by N-H?O hydrogen bonds.

| S-EPMC2979710 | biostudies-literature

3-Cyano-anilinium chloride.

Project description:In the title salt, C(7)H(7)N(2) (+)·Cl(-), all non-H atoms of the cation are essentially coplanar (r.m.s. deviation = 0.005 Å). In the crystal structure, the organic cations and chloride ions are linked to form a two-dimensional network parallel to the (001) plane by N-H⋯Cl hydrogen bonds.

| S-EPMC2962092 | biostudies-literature

2-Cyano-anilinium nitrate.

Project description:In the title compound, C(7)H(7)N(2) (+)·NO(3) (-), all atoms of the cation, with the exception of two H atoms of the NH(3) group, lie on a mirror plane, while the anion lies across this plane with the N and one O atom on the mirror plane. In the crystal structure, the organic cations and NO(3) (-) anions are linked by N-H⋯N and N-H⋯O hydrogen bonds, forming a two-dimensional network parallel to (100).

| S-EPMC2962190 | biostudies-literature

4-Cyano-anilinium iodide.

Project description:In the title compound, C(7)H(7)N(2) (+)·I(-), the cation is located on a site of 4mm symmetry and is thus disordered about the fourfold axis so that there are two perpendicular orientations of the six-membered ring and four rotational orientations of the {-NH(3) (+)} group. In the crystal, there are two layers perpendicular to the c axis, each containing iodide ions and the {-NH(3) (+)} portions of the cations, with the remainder of the cations extending outwards from these layers.

| S-EPMC3435651 | 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