Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-Methyl-hydrazinium picrate.

ABSTRACT: In the title salt, CH(7)N(2) (+)·C(6)H(2)N(3)O(7) (-), the dihedral angles between the three nitro groups and the plane of the benzene ring are 22.4?(2), 35.3?(2) and 2.8?(2)°. In the crystal, the components are linked by N-H?O and N-H?N hydrogen bonds into a two-dimensional network parallel to (10[Formula: see text]).

SUBMITTER: Mu XG

PROVIDER: S-EPMC3239021 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-Methyl-hydrazinium picrate.

Mu Xiao-Gang XG Wang Xuan-Jun XJ Zhang Youzhi Y Gou Xiaoli X Li Xia X

Acta crystallographica. Section E, Structure reports online 20111119 Pt 12

In the title salt, CH(7)N(2) (+)·C(6)H(2)N(3)O(7) (-), the dihedral angles between the three nitro groups and the plane of the benzene ring are 22.4 (2), 35.3 (2) and 2.8 (2)°. In the crystal, the components are linked by N-H⋯O and N-H⋯N hydrogen bonds into a two-dimensional network parallel to (10[Formula: see text]). ...[more]

PMID: 22199869

Similar Datasets

4-Nitro-phenyl-hydrazinium picrate monohydrate.

Project description:In the crystal structure of the title compound, C6H8N3O2 (+)·C6H2N3O7 (-)·H2O, N-H?O and O-H?O hydrogen bonds link the components into a two-dimensional network parallel to (010). In addition, there are pairs of weak inversion-related C-H?O hydrogen bonds within the two-dimensional network. The three nitro groups are twisted by 1.6?(3), 7.8?(3) and 12.1?(3)° from the ring plane in the anion, while in the cation, the nitro group makes a dihedral angle of 4.6?(2)° with the ring.

| S-EPMC3914065 | biostudies-literature

2-Methyl-imidazolium picrate.

Project description:In both ionic components of the title salt, C(4)H(7)N(2) (+)·C(6)H(2)N(3)O(7) (-), the rings are approximately planar; the maximum deviation from the mean plane is an order of magnitude larger in the picrate ring [0.0289?(10)?Å] than in the imidazolium ring [0.0028?(10)?Å. The nitro groups are twisted with respect to the six-atom ring plane; the NO(2) groups next to the oxide O atom, at the 2- and 6-positions, are twisted more [by 53.59?(9) and 18.46?(12)°] than the NO(2) group at the 4-postition, for which the twist angle is 7.28?(16)°. In the crystal, N-H?O hydrogen bonds, in which the hydroxyl O atom acts as a double acceptor and one of the O atoms from a nitro group acts as an additional acceptor, connect mol-ecules into chains along the c-axis direction. Relatively short C-H?O contacts and ?-? inter-actions between symmetry-related six-membered rings [centroid-centroid distances = 3.5938?(10) and 3.6223?(10)?Å] also occur.

| S-EPMC3050384 | biostudies-literature

3-Benzyl-1-methyl-imidazolium picrate.

Project description:In the title salt, C(11)H(13)N(2) (+)·C(6)H(2)N(3)O(7) (-), the dihedral angles between the benzene ring in the cation and the imidazolium ring and the benzene ring of the picrate anion are 113.7?(2) and 116.3?(2)°, respectively. The imidazolium ring is nearly parallel to the benzene ring of the picrate anion, the dihedral angle between the planes being 2.6?(1)°. The nitro groups in the picrate anions are disordered (occupancy ratio 0.54:0.46). The crystal packing is stabilized by weak C-H?O inter-actions between the cation-anion pairs.

| S-EPMC2970314 | biostudies-literature

1-(2-Methyl-5-nitro-phenyl)guanidinium picrate.

Project description:In the crystal structure of the title salt, C(8)H(11)N(4)O(2) (+)·C(6)H(2)N(3)O(7) (-), the pictrate anion participates in extensive hydrogen bonding with the guanidinium ion group of the cation, linking the mol-ecules through N(+)-H?O(-) hydrogen bonds and inter-molecular N-H?O and C-H?O inter-actions. These hydrogen-bonding configurations involve two three-centre/bifurcated bonds [N-H?(O,O)] that are observed between two N atoms from the guanidinium ion group of the cation and the o-NO(2) and phenolate O atoms of the picrate anion. In addition, ?-? inter-actions also contribute to the crystal packing, with a centroid-to-centroid distance of 3.693?(6)?Å and a slippage angle of 1.614°. A significant number of conformational differences are observed between the salt in the crystal structure and the models obtained by density functional theory (DFT) calculations of the geometry-optimized structure.

| S-EPMC2971333 | biostudies-literature

2-(4-Chloro-benzo-yl)-1-(diamino-methyl-ene)hydrazinium chloride monohydrate.

Project description:In the cation of the title compound, C(8)H(10)ClN(4)O(+)·Cl(-)·H(2)O, the guanidinium group is planar (maximum deviation = 0.0001?Å) and nearly perpendicular to carboxamide group, making a dihedral angle of 87.0?(3)°. The N atoms of the guanidine fragment have a planar trigonal configuration and the N atom of the carboxamide group adopts a pyramidal configuration. In the crystal structure, inter-molecular N-H?O, N-H?Cl and O-H?Cl hydrogen bonds link the cations, anions and water mol-ecules into layers parallel to the bc plane.

| S-EPMC2979199 | biostudies-literature

Crystal structure of 3-methyl-pyridinium picrate: a triclinic polymorph.

Project description:The title mol-ecular salt, C6H8N(+)·C6H2N3O7 (-) (systematic name: 3-methyl-pyridinium 2,4,6-tri-nitro-phenolate), crystallizes in the triclinic space group P-1. The crystal structure of the monoclinic polymorph (space group P21/n) has been reported [Stilinovic & Kaitner (2011 ▸). Cryst. Growth Des. 11, 4110-4119]. In the crystal, the anion and cation are linked via bifurcated N-H⋯(O,O) hydrogen bonds, enclosing an R 1 (2)(6) graph-set motif. These units are linked via C-H⋯O hydrogen bonds, forming a three-dimensional framework. Within the framework there are π-π inter-actions present, involving inversion-related picrate anions and inversion-related pyridinium cations, with inter-centroid distances of 3.7389 (14) and 3.560 (2) Å, respectively.

| S-EPMC4647397 | biostudies-literature

2-Amino-4-meth-oxy-6-methyl-pyrimidin-1-ium picrate.

Project description:In the title salt, C(6)H(10)N(3)O(+)·C(6)H(2)N(3)O(7) (-), the dihedral angle between the mean planes of the benzene and pyridine rings is 3.1?(1)°. In the cation, the meth-oxy group is almost coplanar with the pyridine ring [C-O-C-N = -0.6?(2)°]. The p-nitro [C-C-N-O = -1.17?(19)°] and one o-nitro [C-C-N-O = 1.83?(19)°] group in the anion are essentially coplanar with the benzene ring. The other disordered o-nitro group containing the major occupancy [0.868?(6)] O atom is twisted -29.0?(2)° from the mean plane of the benzene ring. A bifurcated N-H?(O.O) hydrogen bond and weak C-H?O intermolecular inter-action between the cation and anion produce a network of infinite O-H?O-H?O-H chains along the c axis in the [101] plane which helps to establish crystal packing. Comparison to a DFT computational calculation indicates that significant conformational changes occur in the free state.

| S-EPMC2979045 | biostudies-literature

4-(4-Carboxy-benz-yl)-1-methyl-piperazin-1-ium picrate.

Project description:The title compound, C(13)H(19)N(2)O(2) (+)·C(6)H(2)N(3)O(7) (-), is a salt obtained by cocrystallization of 4-[(4-methyl-piperazin-1-yl)meth-yl]benzoic acid and picric acid. The cations adopt an 'L-shaped' conformation and are linked into chains along [010] by O-H?N hydrogen bonds. The NH group of each piperazinium ring forms a hydrogen bond to the phenolate O atom of a picrate anion, and the picrate anions form face-to-face contacts with an inter-planar separation of 3.023?(1)?Å.

| S-EPMC2968640 | biostudies-literature

4-[Bis(4-fluorophenyl)methyl]piperazin-1-ium picrate.

Project description:The title compound {systematic name: 4-[bis(4-fluorophenyl)methyl]piperazin-1-ium 2,4,6-tri-nitro-phenolate}, C(17)H(19)F(2)N(2) (+)·C(6)H(2)N(3)O(7) (-), is the picrate salt of a piperazine-supported amine bearing a benzhydryl substituent on one of its N atoms. During co-crystallisation, protonation took place on the N atom of the secondary amine functionality. The non-aromatic six-membered heterocycle adopts a chair conformation. In the crystal, N-H?O hydrogen bonds as well as C-H?O contacts connect the components into a three-dimensional network.

| S-EPMC3201484 | biostudies-other

Hydrogen-bonded network in the salt 4-methyl-1H-imidazol-3-ium picrate.

Project description:In the title molecular salt, C4H7N2 (+)·C6H2N3O7 (-), the phenolic proton of the starting picric acid has been transferred to the imidazole N atom. The nitro groups are twisted away from the benzene ring plane, making dihedral angles of 12.8?(2), 9.2?(4) and 29.3?(2)°. In the crystal, the component ions are linked into chains along [010] via N-H?O and bifurcated N-H?(O,O) hydrogen bonds. These chains are further linked by weak C-H?O hydrogen bonds into a three-dimensional network. The complex three-dimensional network can be topologically simplified into a 4-connected uninodal net with the point symbol {4.8(5)}.

| S-EPMC4908564 | 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