Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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).

SUBMITTER: Ohui KA

PROVIDER: S-EPMC4120562 | biostudies-literature | 2014 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Ohui Kateryna A KA Golenya Irina A IA Bokach Nadezhda A NA

Acta crystallographica. Section E, Structure reports online 20140614 Pt 7

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. π-π stacking is observed between neighbouring chains, the centroid-centroid distances being 3.7638 (11) (between ...[more]

PMID: 25161565

Similar Datasets

Crystal structure of 1,10-phenanthrolinium 3-hy-droxy-2,4,6-tri-nitro-phenolate.

Project description:In the title molecular salt, C12H9N2 (+)·C6H2N3O8 (-), the cation and anion are connected by an N-H⋯O hydrogen bond. In the anion, an intra-molecular O-H⋯O hydrogen bond with an S(6) ring motif is observed. The planes of two of the nitro groups are approximately parallel to the plane of the benzene ring, making dihedral angles of 3.9 (2) and 15.3 (2)°, while the third nitro group is almost perpendicular to the benzene ring, with a dihedral angle of 78.6 (3)°. In the crystal, cation-anion pairs related by an n-glide plane are connected by C-H⋯O hydrogen bonds, forming a chain structure along [101]. Sensitivity tests and thermal testing indicate that the title salt is an insensitive high-energy-density material (IHEDM).

| S-EPMC4518991 | biostudies-literature

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

Project description: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).

| S-EPMC3684927 | biostudies-literature

2-(4-Amino-phen-yl)-1-phenyl-diazenium 2,4,6-trinitro-phenolate.

Project description:In the title salt, C(12)H(12)N(3) (+)·C(6)H(2)N(3)O(7) (-), the diazenyl group of the 4-(phenyl-diazen-yl)aniline mol-ecule is protonated and forms a hydrogen bond with the phenolate O-atom acceptor of the picrate anion. Structure extension occurs through two symmetrical inter-ion three-centre amine N-H⋯O,O'(nitro) hydrogen-bonding associations [graph set R(1) (2)(4)], giving a convoluted two-dimensional network structure.

| S-EPMC3099948 | biostudies-literature

Ethyl 5-amino-3-(pyridin-4-yl)-1-(2,4,6-tri-chloro-phen-yl)-1H-pyrazole-4-carb-oxyl-ate dimethyl sulfoxide hemisolvate.

Project description:The asymmetric unit of the title compound, C(17)H(13)Cl(3)N(4)O(2)·0.5C(2)H(6)OS, contains two almost identical mol-ecules and one dimethyl sulfoxide (DMSO-d(6)) solvent mol-ecule. The pyrazole ring forms dihedral angles of 54.6 (4) and 80.0 (4)° in one mol-ecule, and dihedral angles of 54.2 (4) and 81.2 (4)° in the other mol-ecule, with the directly attached pyridine and trichloro-phenyl rings, respectively. The dihedral angles of the pyridine and trichloro-phenyl rings are 51.2 (4) and 52.0 (4)°, respectively. The crystal packing is characterized by intra- and inter-molecular hydrogen bonds. The crystal is a nonmerohedral twin with a contribution of 0.488 (1) for the minor twin component. The terminal ethyl group of one mol-ecule and the S atom of DMSO are disordered over two sites.

| S-EPMC3297958 | biostudies-literature

2-(Pyridin-2-yl-amino)-pyridinium thio-cyanate acetonitrile monosolvate.

Project description:The title compound, C(10)H(10)N(3) (+)·NCS(-)·CH(3)CN, is the acetonitrile solvate of the thio-cyanate salt of protonated dipyridin-2-yl-amine. Protonation occurs at one of the pyridine N atoms. The mol-ecular geometry around the central N atom is essentially planar (sum of angles = 359.89°). In the crystal, N-H?N hydrogen bonds, as well as C-H?S contacts link the different residues into chains along the c-axis direction. Inter-action between aromatic systems gives rise to ?-stacking, the shortest distance between two ?-systems being 3.6902?(6)?Å. Both the protonated and the non-protonated pyridyl groups are involved in the latter inter-action.

| S-EPMC3213439 | biostudies-literature

2,4,6-Tri-nitro-phenyl 3-chloro-benzoate.

Project description:In the title benzoate derivative, C13H6ClN3O8, the planes of the benzene rings form a dihedral angle of 73.59?(7)°. The central ester unit forms an angle of 20.38?(12)° with the chloro-substituted benzene ring. In the crystal, mol-ecules are linked by weak C-H?O inter-actions, forming helical chains along [101] and [100].

| S-EPMC3685104 | biostudies-literature

2,4,6-Tri-nitro-phenyl 4-bromo-benzoate.

Project description:In the title benzoate derivative, C13H6BrN3O8, the benzene rings form a dihedral angle of 80.90?(9)°. The ester moiety forms dihedral angles of 3.2?(2) and 82.8 4(10)° with the benzene and picryl rings, respectively. The Br atom is disordered over two positions, with the site occupancy for the minor component being 0.48?(4). The crystal structure features C-H?O inter-actions, which generate a three-dimensional network.

| S-EPMC4004434 | biostudies-literature

2,4,6-Tri-nitro-phenyl 3-bromo-benzoate.

Project description:In the title picryl-substituted ester, C13H6BrN3O8, the mean plane of the central ester C-O-C(=O)-C fragment (r.m.s. deviation= 0.0186?Å) is rotated by 84.73?(7)° and 19.92?(12)° to the picryl and phenyl rings, respectively. In the crystal, the mol-ecules are linked by C-H?O inter-actions, forming centrosymmetric dimers enclosing R (2) 2(10) and R (2) 2(22) ring motifs along [001] and further helical chains of dimers enclosing R (2) 2(10) ring motifs along [010].

| S-EPMC4051004 | biostudies-literature

2,4,6-Tri-nitro-phenyl furan-2-carboxyl-ate.

Project description:In the title carboxyl-ate derivative, C11H5N3O9, the picryl ring forms an angle of 75.79?(7)° with the ester fragment, indicating a near perpendicular disposition. The nitro substituents are variously oriented with respect to the picryl ring [dihedral angles = 3.22?(10), 16.03?(12) and 36.63?(10)°]. In the crystal, mol-ecules form helical chains sustained by C-H?O inter-actions along [010]. The furanyl residue is disordered, having two coplanar slightly displaced orientations [major component = 0.730?(9)].

| S-EPMC3884337 | biostudies-literature

4-(4-Pyrid-yl)pyridinium 3-amino-5-carb-oxy-2,4,6-triiodo-benzoate-5-amino-2,4,6-triiodo-isophthalic acid (1/1).

Project description:In the title ammonium carboxyl-ate-carb-oxy-lic acid co-cystal, C(10)H(9)N(2) (+)·C(8)H(3)I(3)NO(4) (-.)C(8)H(4)I(3)NO(4), the carboxyl-ate anion and carb-oxy-lic acid mol-ecule are linked by O-H?O and N-H?O hydrogen bonds to form a chain running along the c axis of the monoclinic unit cell. The chains are linked by pyridinum and pyridine N-H?O hydrogen bonds, generating a layer motif. O-H?N and O-H?O hydrogen bonds are also observed.

| S-EPMC3011675 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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