Crystallography Open Database

Information card for entry 1519798

1519797 << 1519798 >> 1519799

Preview

Coordinates	1519798.cif

Structure parameters

Formula	C14 H8 Br2 O2 S2
Calculated formula	C14 H8 Br2 O2 S2
SMILES	c1(ccc(/C=C(/C=O)\C(=C/c2ccc(s2)Br)C=O)s1)Br
Title of publication	2-(5-Bromo-4H-1,4-thiophen-2 -ylmethylene)-3-(5-bromo-thiophen-2-ylmethylene)- succinaldehyde
Authors of publication	Skabara, P.J.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	342
a	13.2503 ± 0.0003 Å
b	6.9083 ± 0.0002 Å
c	16.9813 ± 0.0005 Å
α	90°
β	102.287 ± 0.002°
γ	90°
Cell volume	1518.81 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0495
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	1519798.cif
137100	2015-05-21	cif/ Adding structures of 1519798 via cif-deposit CGI script.	1519798.cif