Crystallography Open Database

Information card for entry 1520233

1520232 << 1520233 >> 1520234

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Coordinates	1520233.cif

Structure parameters

Chemical name	Suberic acid & 4-methylimidazole
Formula	C12 H20 N2 O4
Calculated formula	C12 H20 N2 O4
SMILES	C(=O)(CCCCCCC(=O)[O-])O.c1[nH]cc(C)[nH+]1
Title of publication	4-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	459
a	8.8691 ± 0.0007 Å
b	13.2988 ± 0.0017 Å
c	12.125 ± 0.0014 Å
α	90°
β	109.5 ± 0.007°
γ	90°
Cell volume	1348.1 ± 0.3 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	0.2045
Residual factor for significantly intense reflections	0.1082
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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.	1520233.cif
137852	2015-06-04	cif/ Adding structures of 1520233 via cif-deposit CGI script.	1520233.cif