Crystallography Open Database

Information card for entry 1520208

1520207 << 1520208 >> 1520209

Preview

Coordinates	1520208.cif

Structure parameters

Chemical name	Suberic acid & 2-methylimidazole
Formula	C12 H20 N2 O4
Calculated formula	C12 H20 N2 O4
SMILES	[O-]C(=O)CCCCCCC(=O)O.[nH]1c([nH+]cc1)C
Title of publication	2-Methylimidazolium suberate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	458
a	7.3683 ± 0.0004 Å
b	9.0497 ± 0.0003 Å
c	10.7486 ± 0.0005 Å
α	76.546 ± 0.003°
β	80.396 ± 0.002°
γ	76.933 ± 0.003°
Cell volume	674.05 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1074
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1520208.cif
137668	2015-06-02	cif/ Adding structures of 1520208 via cif-deposit CGI script.	1520208.cif