Crystallography Open Database

Information card for entry 1519994

1519993 << 1519994 >> 1519995

Preview

Coordinates	1519994.cif
External links	PubChem

Structure parameters

Chemical name	Fumaric acid and 1,2-dimethylimidazole
Formula	C9 H12 N2 O4
Calculated formula	C9 H12 N2 O4
SMILES	C(=O)(/C=C/C(=O)O)[O-].c1(C)n(cc[nH+]1)C
Title of publication	1,2-Dimethylimidazolium fumarate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	512
a	7.648 ± 0.0007 Å
b	11.673 ± 0.0009 Å
c	11.204 ± 0.0011 Å
α	90°
β	93.547 ± 0.004°
γ	90°
Cell volume	998.32 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1724
Residual factor for significantly intense reflections	0.102
Weighted residual factors for significantly intense reflections	0.1603
Weighted residual factors for all reflections included in the refinement	0.1889
Goodness-of-fit parameter for all reflections included in the refinement	1.167
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519994.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519994.cif
137378	2015-05-26	cif/ Adding structures of 1519994 via cif-deposit CGI script.	1519994.cif