Crystallography Open Database

Information card for entry 1520247

1520246 << 1520247 >> 1520248

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Coordinates	1520247.cif

Structure parameters

Chemical name	Suberic acid & imidazole
Formula	C30 H50 N4 O12
Calculated formula	C30 H50 N4 O12
SMILES	C(=O)(CCCCCCC(=O)[O-])O.c1[nH]cc[nH+]1.C(=O)(CCCCCCC(=O)O)[O-].c1[nH]cc[nH+]1.C(=O)(CCCCCCC(=O)O)O
Title of publication	Imidazolium suberate bis-suberic acid
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	457
a	8.7148 ± 0.0003 Å
b	11.4826 ± 0.0003 Å
c	16.9691 ± 0.0005 Å
α	81.721 ± 0.002°
β	81.814 ± 0.002°
γ	77.987 ± 0.002°
Cell volume	1632.45 ± 0.09 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	0.0908
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1421
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1520247.cif
137866	2015-06-04	cif/ Adding structures of 1520247 via cif-deposit CGI script.	1520247.cif