Crystallography Open Database

Information card for entry 1520277

1520276 << 1520277 >> 1520278

Preview

Coordinates	1520277.cif

Structure parameters

Formula	C22 H16 O4
Calculated formula	C22 H16 O4
SMILES	c12ccccc1C(=O)O[C@@H]([C@@H](c1ccccc1)OC2=O)c1ccccc1.c12ccccc1C(=O)O[C@H]([C@H](c1ccccc1)OC2=O)c1ccccc1
Title of publication	C22H16O4
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Tomkinson, N.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	420
a	9.7058 ± 0.0003 Å
b	14.181 ± 0.0005 Å
c	11.9258 ± 0.0004 Å
α	90°
β	91.715 ± 0.002°
γ	90°
Cell volume	1640.71 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
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	0.0623
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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.	1520277.cif
137907	2015-06-04	cif/ Adding structures of 1520277 via cif-deposit CGI script.	1520277.cif