Crystallography Open Database

Information card for entry 1520162

1520161 << 1520162 >> 1520163

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Coordinates	1520162.cif

Structure parameters

Chemical name	fumaric acid & 2-pyrrolidinone
Formula	C12 H18 N2 O6
Calculated formula	C12 H18 N2 O6
SMILES	OC(=O)/C=C/C(=O)O.O=C1NCCC1.O=C1NCCC1
Title of publication	Fumaric acid 2-pyrrolidinone
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	497
a	11.6287 ± 0.0003 Å
b	5.1904 ± 0.0002 Å
c	11.9417 ± 0.0003 Å
α	90°
β	108.971 ± 0.002°
γ	90°
Cell volume	681.62 ± 0.04 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	0.0717
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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.	1520162.cif
137608	2015-06-01	cif/ Adding structures of 1520162 via cif-deposit CGI script.	1520162.cif