Crystallography Open Database

Information card for entry 1520427

1520426 << 1520427 >> 1520428

Preview

Coordinates	1520427.cif

Structure parameters

Formula	C12 H8 N2 O4
Calculated formula	C12 H8 N2 O4
SMILES	CC(=O)Oc1ccc(c(c1C#N)C#N)OC(=O)C
Title of publication	C12H8N2O4
Authors of publication	Holliman, Peter J.; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	650
a	7.7644 ± 0.0002 Å
b	8.7396 ± 0.0003 Å
c	9.6184 ± 0.0003 Å
α	108.028 ± 0.001°
β	96.346 ± 0.002°
γ	107.648 ± 0.002°
Cell volume	576.19 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1520427.cif
138921	2015-06-08	cif/ Adding structures of 1520427 via cif-deposit CGI script.	1520427.cif