Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Amino-5-nitro-pyridinium tri-fluoro-acetate.

ABSTRACT: The title salt, C5H6N3O2 (+)·C2F3O2 (-), crystallizes with two cations and two anions in the asymmetric unit. In the crystal, the acetate and pyridine groups are linked by a pair of N-H⋯O hydrogen bonds, forming loops described by the graph-set motif R 2 (2)(8). These loops are linked via N-H⋯O hydrogen bonds, forming chains along [001]. The chains are in turn linked by C-H⋯O and C-H⋯F hydrogen bonds, generating a three-dimensional supra-molecular network. In both anions, the O and F atoms are disordered over two sites, with occupancy ratios of 0.852 (3):0.148 (3) and 0.851 (3):0.149 (3).

SUBMITTER: Jovita JV

PROVIDER: S-EPMC3684927 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2-Amino-6-methyl-pyridinium 2,2,2-tri-chloro-acetate.

Project description:In the asymmetric unit of the title mol-ecular salt, C6H9N2 (+)·C2Cl3O2 (-), there are two independent 2-amino-6-methyl-pyridinium cations and two independent tri-chloro-acetate anions. The pyridine N atom of the 2-amino-6-methyl-pyridine mol-ecule is protonated and the geometries of these cations reveal amine-imine tautomerism. Both protonated 2-amino-6-methyl-pyridinium cations are essentially planar [maximum deviations = 0.026 (2) and 0.012 (2) Å]. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H⋯O hydrogen bonds, forming an R 2 (2)(8) ring motif. These motifs are connected via N-H⋯O and C-H⋯O hydrogen bonds to form slabs parallel to (101).

| S-EPMC3998557 | biostudies-literature

2-[(Pyridin-2-yl)amino]-pyridinium 2,4,6-tri-nitro-phenolate.

Project description:In the cation of the title salt, C10H10N3 (+)·C6H2N3O7 (-), the pyridine and pyridinium rings are linked by an intra-molecular N-H?N hydrogen bond and are approximately coplanar, with a dihedral angle between their planes of 4.24?(6)°. In the crystal, the cations and anions are linked through N-H?O hydrogen bonds, forming supra-molecular chains propagating along the c-axis direction. ?-? stacking is observed between neighbouring chains, the centroid-centroid distances being 3.7638?(11) (between pyridinium rings) and 3.5331?(11)?Å (between benzene rings).

| S-EPMC4120562 | biostudies-literature

3-Amino-1H-pyrazol-2-ium tri-fluoro-acetate.

Project description:The asymmetric unit of the title salt, C3H6N3 (+)·C2F3O2 (-), contains two independent 3-amino-pyrazolium cations and two independent tri-fluoro-acetate anions. The F atoms of both anions were refined as disordered over two sets of sites, with common occupancy ratios of 0.639?(12):0.361?(12). In the crystal, the cations and anions are linked via N-H?O hydrogen bonds, forming chains along [100] and [010].

| S-EPMC3884487 | biostudies-literature

Syntheses, crystal structures and Hirshfeld surface analysis of 4-(4-nitro-phen-yl)piperazin-1-ium tri-fluoro-acetate and 4-(4-nitro-phen-yl)piperazin-1-ium tri-chloro-acetate.

Project description:The synthesis and crystal structures of the mol-ecular salts of 4-(4-nitro-phen-yl)piperazine with tri-fluoro-acetate, namely, 4-(4-nitro-phen-yl)piperazin-1-ium tri-fluoro-acetate, C10H14N3O2 +·C2F3O2 - (I), and with tri-chloro-acetate, namely, 4-(4-nitro-phen-yl)piperazin-1-ium tri-chloro-acetate, C10H14N3O2 +·C2Cl3O2 -, (II), are reported and compared. A partial positional disorder of the anions was found. In both structures, the piperazine rings adopt a chair conformation, whereas the positions of the nitro-phenyl group on the piperazine ring differ from bis-ectional in (I) to equatorial in (II). In both structures, the supra-molecular assemblies are mono-periodic on the basis of the chain-of-rings motifs supported by aromatic π-π inter-actions. Hirshfeld surface analysis was used to explore the inter-molecular close contacts in both crystals. The most dominant contacts of the Hirshfeld surface of the cation-anion pairs of the asymmetric units are O⋯H/H⋯O, and those with a contribution of halogen atoms: F⋯H/H⋯F in (I) and Cl⋯H/H⋯Cl in (II), respectively.

| S-EPMC9815140 | biostudies-literature

2-Amino-pyridinium trifluoro-acetate.

Project description:The asymmetric unit of the title compound, C(5)H(7)N(2) (+)·C(2)F(3)O(2) (-), contains four independent 2-amino-pyridinium cations and four independent trifluoro-acetate anions. In the crystal structure, these ions are linked by N-H⋯O hydrogen bonds, forming four cation-anion pairs each containing an R(2) (2)(8) ring motif. The ion pairs are linked into two independent chains along [100] by N-H⋯O hydrogen bonds. In addition, C-H⋯O and C-H⋯F hydrogen bonds and π⋯π inter-actions [centoid-centroid separation = 3.6007 (17) Å] are observed.

| S-EPMC2983566 | biostudies-literature

4-(4-Nitro-benzene-sulfonamido)pyridinium trichloro-acetate.

Project description:In the crystal structure of the title compound, C(11)H(10)N(3)O(4)S·C(2)Cl(3)O(2), the dihedral angle between the two six-membered rings is 69.2 (1)°. The mol-ecules are connected via inter-molecular N-H⋯O hydrogen bonding.

| S-EPMC2960198 | biostudies-literature

4-(4-Nitro-benzene-sulfonamido)pyridinium trifluoro-acetate.

Project description:In the title compound, C(11)H(10)N(3)O(4)S(+)·C(2)F(3)O(2) (-), the benzene ring makes an angle of 87.3 (2)° with the pyridinium ring. The nitro group is essentially coplanar with the benzene ring. The F atoms of the CF(3) group are disordered over two positions with almost equal occupancy [0.531 (12)/0.469 (12)]. The crystal structure is stabilized by N-H⋯O and C-H⋯O hydrogen bonds.

| S-EPMC2962139 | biostudies-literature

4-(4-Nitro-benzene-sulfonamido)pyridinium trichloro-acetate.

Project description:In the title compound, C(11)H(10)N(3)O(4)S(+)·C(2)Cl(3)O(2) (-), the benzene ring forms an angle of 85.21 (13)° with the pyridinium ring. The nitro group is nearly coplanar with its attached benzene ring [dihedral angle = 3.68 (12)°]. In the crystal structure, strong N-H⋯O hydrogen bonds link the ion-pairs. The packing is further consolidated by weak C-H⋯O inter-ations.

| S-EPMC2915311 | biostudies-literature

2-Amino-3-nitro-pyridinium perrhenate.

Project description:In the title mol-ecular salt, (C(5)H(6)N(3)O(2))[ReO(4)], the cations and tetrahedral anions are linked by trifurcated N-H?(O,O,O) and bifurcated N-H?(O,O) hydrogen bonds, as well as weak C-H?O inter-actions. This results in alternating corrugated inorganic and organic layers in the crystal.

| S-EPMC2979616 | biostudies-literature

2-Amino-3-nitro-pyridinium hydrogen selenate.

Project description:The asymmetric unit of the title compound, C(5)H(6)N(3)O(2) (+)·HSeO(4) (-), contains two monoprotonated 2-amino-3-nitro-pyridinium cations and two hydrogen selenate anions which are connected through N-H?O and O-H?O hydrogen bonds, building chains parallel to the a direction. These chains are further connected to each other by weaker C-H?O hydrogen-bonding inter-actions, leading to the formation of a three-dimensional network.

| S-EPMC2969471 | 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