Crystallography Open Database

Information card for entry 1520195

1520194 << 1520195 >> 1520196

Preview

Coordinates	1520195.cif

Structure parameters

Chemical name	Oxalic acid & 2-imidazolidinone
Formula	C8 H14 N4 O6
Calculated formula	C8 H14 N4 O6
SMILES	C(=O)(C(=O)O)O.C1(=O)NCCN1.C1(=O)NCCN1
Title of publication	Oxalic 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	495
a	8.322 ± 0.004 Å
b	11.203 ± 0.005 Å
c	11.915 ± 0.005 Å
α	90°
β	97.79 ± 0.03°
γ	90°
Cell volume	1100.6 ± 0.9 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	0.2012
Residual factor for significantly intense reflections	0.1421
Weighted residual factors for significantly intense reflections	0.2116
Weighted residual factors for all reflections included in the refinement	0.2343
Goodness-of-fit parameter for all reflections included in the refinement	1.243
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.	1520195.cif
137654	2015-06-02	cif/ Adding structures of 1520195 via cif-deposit CGI script.	1520195.cif