Crystallography Open Database

Information card for entry 1520152

1520151 << 1520152 >> 1520153

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Coordinates	1520152.cif

Structure parameters

Chemical name	adipic acid 2-imidazolidinone
Formula	C12 H22 N4 O6
Calculated formula	C12 H22 N4 O6
SMILES	C(=O)(CCCCC(=O)O)O.C1(=O)NCCN1.C1(=O)NCCN1
Title of publication	Adipic acid 2-imidazolidinone
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	504
a	7.7814 ± 0.0003 Å
b	22.3584 ± 0.0011 Å
c	9.1957 ± 0.0005 Å
α	90°
β	103.329 ± 0.003°
γ	90°
Cell volume	1556.77 ± 0.13 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1552
Residual factor for significantly intense reflections	0.0934
Weighted residual factors for significantly intense reflections	0.1574
Weighted residual factors for all reflections included in the refinement	0.188
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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.	1520152.cif
137593	2015-06-01	cif/ Adding structures of 1520152 via cif-deposit CGI script.	1520152.cif