Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

A triclinic polymorph of 4-cyano-pyridinium hydrogen chloranilate.

ABSTRACT: THE ASYMMETRIC UNIT OF THE TRICLINIC POLYMORPH OF THE TITLE COMPOUND (SYSTEMATIC NAME: 4-cyano-pyridinium 2,5-dichloro-4-hy-droxy-3,6-dioxocyclo-hexa-1,4-dien-1-olate), C(6)H(5)N(2) (+)·C(6)HCl(2)O(4) (-), consists of two crystallographically independent cation-anion units, in each of which the cation and the anion are linked by an N-H?O hydrogen bond. In the units, the dihedral angles between the cation and anion rings are 78.43?(11) and 80.71?(11)°. In the crystal, each unit independently forms a chain through N-H?O and O-H?N hydrogen bonds; one chain runs along the c axis while the other runs along [011]. Weak C-H?O, C-H?N and C-H?Cl inter-actions are observed between the chains.

SUBMITTER: Gotoh K

PROVIDER: S-EPMC3470192 | biostudies-literature | 2012 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

A triclinic polymorph of 4-cyano-pyridinium hydrogen chloranilate.

Gotoh Kazuma K Ishida Hiroyuki H

Acta crystallographica. Section E, Structure reports online 20120901 Pt 10

THE ASYMMETRIC UNIT OF THE TRICLINIC POLYMORPH OF THE TITLE COMPOUND (SYSTEMATIC NAME: 4-cyano-pyridinium 2,5-dichloro-4-hy-droxy-3,6-dioxocyclo-hexa-1,4-dien-1-olate), C(6)H(5)N(2) (+)·C(6)HCl(2)O(4) (-), consists of two crystallographically independent cation-anion units, in each of which the cation and the anion are linked by an N-H⋯O hydrogen bond. In the units, the dihedral angles between the cation and anion rings are 78.43 (11) and 80.71 (11)°. In the crystal, each unit independently form ...[more]

PMID: 23125636

Similar Datasets

2-Carboxy-pyridinium hydrogen chloranilate.

Project description:In the crystal structure of the title salt, C(6)H(6)NO(2) (+)·C(6)HCl(2)O(4) (-), the pyridine ring and the mean plane of the hydrogen chloranilate anion form a dihedral angle of 77.40?(8)°. The ionic components are held together by N-H?O and O-H?O hydrogen bonds, forming a supra-molecular ladder. C-H?O inter-actions are also present.

| S-EPMC2968548 | biostudies-literature

3-Hydroxy-pyridinium hydrogen chloranilate monohydrate.

Project description:In the title salt hydrate, C(5)H(6)NO(+)·C(6)HCl(2)O(4) (-)·H(2)O, the three components are held together by O-H?O and N-H?O hydrogen bonds, as well as by C-H?O contacts, forming a double-tape structure along the c axis. Within each tape, the pyridinium ring and the chloranilate ring are almost coplanar, forming a dihedral angle of 2.35?(7)°.

| S-EPMC2971853 | biostudies-other

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

4-Cyano-pyridinium hydrogen sulfate.

Project description:All non-H atoms of the cation of the title salt, C(6)H(5)N(2) (+)·HSO(4) (-), are essentially coplanar [r.m.s. deviation = 0.005 (1) Å] . In the crystal, N-H⋯O and O-H⋯O hydrogen bonds and weak C-H⋯O and C-H⋯N inter-actions link the mol-ecules into a two-dimensional network parallel to the (001) plane. Weak π-π stacking inter-actions between the pyridine rings of neighbouring mol-ecules further stabilize the structure [centroid-centroid distance = 3.785 (1) Å].

| S-EPMC3393980 | biostudies-literature

Crystal structure of a second triclinic polymorph of 2-methyl-pyridinium picrate.

Project description:The title mol-ecular salt, C6H8N(+)·C6H2N3O7 (-) (systematic name: 2-methyl-pyridinium 2,4,6-tri-nitro-phenolate), crystallizes with two cations and two anions in the asymmetric unit. In the crystal, the cations are linked to the anions via bifurcated N-H?(O,O) hydrogen bonds, generating R 1 (2)(6) graph-set motifs. Numerous C-H?O hydrogen bonds are observed between these cation-anion pairs, which result in a three-dimensional network. In addition, weak aromatic ?-? stacking between the 2-methyl-pyridinium rings [inter-centroid distance = 3.8334?(19)?Å] and very weak stacking [inter-centroid distance = 4.0281?(16)?Å] between inversion-related pairs of picrate anions is observed. The title salt is a second triclinic polymorph of the structure (also with Z' = 2) reported earlier [Anita et al. (2006). Acta Cryst. C62, o567-o570; Chan et al. (2014 ?). CrystEngComm, 16, 4508-4538]. In the title compound, the cations and anions display a chequerboard arrangement when viewed down [100], whereas in the first polymorph, (010) layers of alternating cations and anions are apparent in a [100] view. It is inter-esting that the unit-cell lengths are almost identical for the two polymorphs, although the inter-axial angles are quite different.

| S-EPMC4645006 | biostudies-other

Calcium acamprosate: a triclinic polymorph.

Project description:The title compound, poly[bis-(?(3)-4-acetamido-propane-sulfon-ato)-calcium], [Ca(C(5)H(10)NO(4)S)(2)](n), is a triclinic polymorph of the previously reported monoclinic structure [Toffoli et al. (1988 ?). Acta Cryst. C44, 1493-1494]. The triclinic modification was found to have an all-trans configuration of the acetamido-propane chain, in contrast with the monoclinic polymorph which shows an angle of 74.66?(8)° between the S-C-C-C chain plane and that of the amide group. The Ca(2+) cation is situated on an inversion centre and is hexa-coordinated by six O atoms belonging to different anions in a distorted octa-hedral geometry. This arrangement leads to a layered structure parallel to (011). The layers are held together by N-H?O hydrogen bonds and by short C-H?O inter-actions, both involving the sulfonate O atoms not coordinated to the Ca(2+) cations. The structure was determined from a crystal twinned by non-merohedry [twin law ([Formula: see text]00, 0[Formula: see text]0, -0.335 -0.85 1), with a fractional contribution of the minor twin domain of 46.7?(1)%].

| S-EPMC3238647 | biostudies-literature

Triclinic polymorph of dibenzotetra-thia-fulvalene.

Project description:Crystals of the title compound (DBTTF), C(14)H(8)S(4), feature a triclinic polymorph different from two known monoclinic polymorphs. In this form, there are two independent centrosymmetric half-mol-ecules in the asymmetric unit. Although the mol-ecular orientations are relatively similar to one of monoclinic polymorphs, the packing motif is different.

| S-EPMC2970161 | biostudies-literature

A second triclinic polymorph of azimsulfuron.

Project description:The title compound, C13H16N10O5S (systematic name: 1-(4,6-di-meth-oxypyrimidin-2-yl)-3-{[1-methyl-4-(2-methyl-2H-tetra-zol-5-yl)pyrazol-5-yl]sulfonyl}urea), is a second triclinic polymorph of this crystal [for the other, see: Jeon et al., (2015 ▸). Acta Cryst. E71, o470-o471]. There are two mol-ecules, A and B, in the asymmetric unit; the dihedral angles between the pyrazole ring and the tetra-zole and di-meth-oxy-pyrimidine ring planes are 72.84 (10) and 37.24 (14)°, respectively (mol-ecule A) and 84.38 (9) and 26.09 (15)°, respectively (mol-ecule B). Each mol-ecule features an intra-molecular N-H⋯N hydrogen bond. In the crystal, aromatic π-π stacking inter-actions [centroid-centroid separations = 3.9871 (16), 3.4487 (14) and 3.5455 (16) Å] link the mol-ecules into [001] chains. In addition, N-H⋯N, N-H⋯O, C-H⋯O and C-H⋯N hydrogen bonds occur, forming a three-dimensional architecture. We propose that the dimorphism results from differences in conformations and packing owing to different inter-molecular inter-actions, especially aromatic π-π stacking.

| S-EPMC5050778 | biostudies-literature

Triethyl-ammonium hydrogen chloranilate.

Project description:IN THE CRYSTAL STRUCTURE OF THE TITLE COMPOUND (SYSTEMATIC NAME: triethyl-ammonium 2,5-dichloro-4-hy-droxy-3,6-dioxo-cyclo-hexa-1,4-dien-1-olate), C(6)H(16)N(+)·C(6)HCl(2)O(4) (-), two hydrogen chloranilate anions are connected by a pair of bifurcated O-H?O hydrogen bonds into a dimeric unit. The triethyl-ammonium cations are linked on both sides of the dimer via bifurcated N-H?O hydrogen bonds into a centrosymmetric 2:2 aggregate. The 2:2 aggregates are further linked by inter-molecular C-H?O hydrogen bonds.

| S-EPMC3011634 | biostudies-literature

1,2-Diazinium hydrogen chloranilate.

Project description:In the crystal structure of the title compound, C(4)H(5)N(2) (+)·C(6)HCl(2)O(4) (-), there are three crystallographically independent 1,2-diazinium cations and hydrogen chloranilate anions. The anions are held together by pairs of O-H⋯O hydrogen bonds to form two types of dimers, one of which is centrosymmetric. The 1,2-diazinium cations are linked on both sides of each dimer via bifurcated N-H⋯O hydrogen bonds to give two kinds of 2-2 cation-anion associations. The 2-2 associations are linked by inter-molecular C-H⋯O and C-H⋯N hydrogen bonds, forming a mol-ecular tape along the [230] direction. The tapes are further connected by C-H⋯O hydrogen bonds, forming a three-dimensional network.

| S-EPMC2959702 | 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