Crystallography Open Database

Information card for entry 1520237

1520236 << 1520237 >> 1520238

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Coordinates	1520237.cif

Structure parameters

Chemical name	Malonic acid & 2-imidazolidinone
Formula	C12 H22 N6 O7
Calculated formula	C12 H22 N6 O7
Title of publication	Di-malonic Acid + Tri-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	469
a	16.6403 ± 0.001 Å
b	14.4382 ± 0.0005 Å
c	7.6872 ± 0.0005 Å
α	90°
β	117.299 ± 0.002°
γ	90°
Cell volume	1641.2 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1392
Residual factor for significantly intense reflections	0.1115
Weighted residual factors for significantly intense reflections	0.2629
Weighted residual factors for all reflections included in the refinement	0.2739
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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.	1520237.cif
137856	2015-06-04	cif/ Adding structures of 1520237 via cif-deposit CGI script.	1520237.cif