Crystallography Open Database

Information card for entry 1519995

1519994 << 1519995 >> 1519996

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Coordinates	1519995.cif

Structure parameters

Chemical name	Malonic Acid and 2-Methylimidazole
Formula	C7 H10 N2 O4
Calculated formula	C7 H10 N2 O4
SMILES	C(=O)(CC(=O)[O-])O.c1(C)[nH]cc[nH+]1
Title of publication	2-Methylimidazolium malonate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	515
a	11.4966 ± 0.0019 Å
b	18.702 ± 0.003 Å
c	3.9535 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	850 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1277
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	1.163
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
176428 (current)	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.	1519995.cif
137379	2015-05-26	cif/ Adding structures of 1519995 via cif-deposit CGI script.	1519995.cif