Browse
Submit Data
Databases
API
Help

Dataset Information

27 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Bis(2-methyl-imidazolium) fumarate dihydrate.

ABSTRACT: In the title compound, 2C(4)H(7)N(2) (+)·C(4)H(2)O(4) (2-)·2H(2)O, the asymmetric unit consists of one 2-methyl-imidazolium cation, half a fumarate dianion and one water mol-ecule. There is an inversion center at the mid-point of the central C-C bond of the fumarate anion. In the crystal structure, mol-ecules are linked into a three-dimensional network by inter-molecular N-H?O, O-H?O and weak C-H?O hydrogen bonds. In addition, there are weak ?-? stacking inter-actions with centroid-centroid distances of 3.640?(1)?Å.

SUBMITTER: Xie Z

PROVIDER: S-EPMC2971242 | biostudies-literature | 2009 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Bis(2-methyl-imidazolium) fumarate dihydrate.

Xie Zhiyuan Z

Acta crystallographica. Section E, Structure reports online 20091003 Pt 11

In the title compound, 2C(4)H(7)N(2) (+)·C(4)H(2)O(4) (2-)·2H(2)O, the asymmetric unit consists of one 2-methyl-imidazolium cation, half a fumarate dianion and one water mol-ecule. There is an inversion center at the mid-point of the central C-C bond of the fumarate anion. In the crystal structure, mol-ecules are linked into a three-dimensional network by inter-molecular N-H⋯O, O-H⋯O and weak C-H⋯O hydrogen bonds. In addition, there are weak π-π stacking inter-actions with centroid-centroid dist ...[more]

PMID: 21578248

Similar Datasets

Bis(imidazolium) galacta-rate dihydrate.

Project description:In the structure of the title salt, 2C(3)H(5)N(2) (+)·C(6)H(8)O(8) (2-)·2H(2)O, the galacta-rate dianions have crystallographic inversion symmetry and together with the water mol-ecules of solvation form hydrogen-bonded sheet substructures which extend along (110). The imidazolium cations link these sheets peripherally down c through carboxyl-ate O-H-N and N'-H⋯O(hy-droxy) bridges, giving a three-dimensional framework structure.

| S-EPMC3008094 | biostudies-literature

Bis(2-methyl-imidazolium) chloranilate.

Project description:The asymmetric unit of the title structure, 2C(4)H(7)N(2) (+)·C(6)Cl(2)O(4) (2-), consists of one 2-methyl-imidazolium cation and one-half of a chloranilate anion, the formula unit being generated by crystallographic inversion symmetry. N-H?O hydrogen bonds link the ions into a two-dimensional framework parallel to the (102) plane. No ?-? stacking or C-H?? inter-actions are observed in the crystal structure.

| S-EPMC2914992 | biostudies-literature

Tetra-imidazolium piperazinediium bis-(benzene-1,3,5-tricarboxyl-ate) dihydrate.

Project description:During the crystallization of the title compound, 4C(3)H(5)N(2) (+)·C(4)H(12)N(2) (+)·2C(9)H(3)O(6) (3-)·2H(2)O, the acidic protons were transferred to the imidazole and piperazine N atoms, forming the final 4:1:2:2 hydrated mixed salt. The mean planes of the three carboxyl-ate groups in the anion are twisted with respect to the the central benzene ring, making dihedral angles of 13.5?(1), 14.5?(1) and 16.9?(1)°. In the crystal, the component ions are linked into a three-dimensional network by a combination of inter-molecular N-H?O, O-H?O and weak C-H?O hydrogen bonds. Further stabilization is provided by ?-? stacking inter-actions with centroid-centroid distances of 3.393?(2)?Å and weak C=O?? inter-actions [O-centroid = 3.363?(2)?Å].

| S-EPMC3009064 | biostudies-literature

Bis(2-amino-5-bromo-pyridinium) fumarate dihydrate.

Project description:In the title compound, 2C(5)H(6)BrN(2) (+)·C(4)H(2)O(4) (2-)·2H(2)O, the complete fumarate dianion is generated by crystallographic inversion symmetry. The cation is approximately planar, with a maximum deviation of 0.036 (1) Å. In the anion, the carboxyl-ate group is twisted slightly away from the attached plane; the dihedral angle between carboxyl-ate and (E)-but-2-ene planes is 6.11 (14)°. In the crystal, the carboxyl-ate O atoms form bifurcated (N-H⋯O and C-H⋯O) and N-H⋯O hydrogen bonds with the cations. The crystal packing is stabilized by R(2) (2)(8) ring motifs which are generated by pairs of N-H⋯O hydrogen bonds. The crystal structure is further consolidated by water mol-ecules via O(water)-H⋯O and N-H⋯O(water) hydrogen bonds. The components are linked by these inter-actions into three-dimensional network.

| S-EPMC3007988 | biostudies-literature

Imidazolium fumarate.

Project description:In the title compound, C(3)H(5)N(2) (+)·C(4)H(3)O(4) (-), the dihedral angle between the imidazolium ring and the plane formed by the fumarate anion is 80.98?(6)°. In the crystal structure, inter-molecular O-H?O and N-H?O hydrogen bonds form extended chains along [100] and [01], creating a two-dimensional network.

| S-EPMC2971204 | biostudies-literature

Bis(4-methyl-imidazolium) succinate succinic acid solvate.

Project description:In the title compound, 2C(4)H(7)N(2) (+)·C(4)H(4)O(4) (2-)·C(4)H(6)O(4), the asymmetric unit consists of two 4-methyl-imidazolium cations, one succinate dianion and one netrual succinic acid mol-ecule and within the latter components, the C-O, C=O and C O bonds are clearly evidenced from their relative distances. In the crystal structure, the individual components are linked by inter-molecular N-H?O, O-H?O and C-H?O hydrogen bonds into a two-dimensional network parallel to the (101) plane in which R(3) (3)(9), R(3) (3)(12) and R(4) (4)(18) hydrogen-bond motifs are present.

| S-EPMC2968489 | biostudies-literature

1,3-Bis(4-bromo-phen-yl)imidazolium chloride dihydrate.

Project description:In the title hydrated salt, C(15)H(11)Br(2)N(2) (+)·Cl(-)·2H(2)O, the complete imidazolium cation is generated by a crystallographic twofold axis, with one C atom lying on the axis. The chloride ion and both water mol-ecules of crystallization also lie on a crystallographic twofold axis of symmetry. The cation is non-planar, the dihedral angle formed between the central imidazolium and benzene rings being 12.9?(3)°; the dihedral angle between the symmetry-related benzene rings is 25.60?(13)°. In the crystal, O-H?Cl hydrogen bonds result in supra-molecular chains along c mediated by eight-membered {?HOH?Cl}(2) synthons. These are consolidated by C-H?O and ?-? [centroid-centroid distance = 3.687?(3)?Å] inter-actions.

| S-EPMC2979370 | biostudies-other

1,3-Bis(carboxy-meth-yl)imidazolium triiodide 1-carboxyl-atomethyl-3-carboxy-methyl-imidazolium.

Project description:In the title compound, C(7)H(9)N(2)O(4) (+)·I(3) (-)·C(7)H(8)N(2)O(4), the two imidazolium units are hydrogen bonded through the carboxyl groups. The units are further linked via inter-molecular O-H?O hydrogen bonding, resulting in a one-dimensional ladder-type structure. As a result, the two carb-oxy groups of each imidazolium unit adopt a cis configuration with respect to the imidazolium ring.

| S-EPMC2977287 | biostudies-literature

Bis(1-benzyl-3-methyl-imidazolium-κC)mercury(II) bis-(hexa-fluoridophosphate).

Project description:The asymmetric unit of the title complex, [Hg(C(11)H(12)N(2))(2)](PF(6))(2), consists of one bis-(1-benzyl-3-methyl-imidazolium)mercury(II) cation, one half of the cation and an additional Hg(II) atom, which lies on an inversion centre, and three hexa-fluorido-phosphate anions. The Hg(II) atoms exist in a linear coordination geometry [C-Hg-C = 178.9 (2) and 180°] formed by two carbene C atoms from the imidazole rings. In the crystal, the cations and anions are connected via C-H⋯F hydrogen bonds, forming a three-dimensional network.

| S-EPMC3200814 | biostudies-literature

Bis(4,4'-methyl-enedianilinium) naphthalene-1,5-disulfonate dihydrate.

Project description:The asymmetric unit of the title salt, C(13)H(16)N(2) (2+)·C(10)H(6)O(6)S(2) (2-)·2H(2)O, consists of one dication located on a general position, half each of two centrosymmetric dianions, and two uncoordinated water mol-ecules in general positions. In the dication, the dihedral angle between the benzene rings is 74.67 (6)°. The cations and anions inter-act through N-H⋯O hydrogen bonds. The NH(3) (+) functional groups are also involved in N-H⋯O hydrogen bonds with the water mol-ecules, forming an infinite three-dimensional framework in the crystal structure.

| S-EPMC2961067 | 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