Crystallography Open Database

Information card for entry 7211945

7211944 << 7211945 >> 7211946

Preview

Coordinates	7211945.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Malonic Acid and 2-Methylimidazole
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	A systematic study of the crystallisation products of a series of dicarboxylic acids with imidazole derivatives
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.; Threlfall, Terence L.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	898
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
180450 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/19.	7211945.cif
92498	2014-01-12	cif/ Adding structures of 7211928, 7211929, 7211930, 7211931, 7211932, 7211933, 7211934, 7211935, 7211936, 7211937, 7211938, 7211939, 7211940, 7211941, 7211942, 7211943, 7211944, 7211945, 7211946 via cif-deposit CGI script.	7211945.cif