Crystallography Open Database

Information card for entry 1519505

1519504 << 1519505 >> 1519506

Preview

Coordinates	1519505.cif

Structure parameters

Formula	C17 H10 Br2 O2 S5
Calculated formula	C17 H10 Br2 O2 S5
SMILES	C(=O)(c1ccccc1)SC1=C(SC(S1)=S(Br)Br)SC(=O)c1ccccc1
Title of publication	C17H10Br2O2S5
Authors of publication	Bricklebank, Neil; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	897
a	20.9579 ± 0.0005 Å
b	13.8067 ± 0.0004 Å
c	15.1219 ± 0.0005 Å
α	90°
β	116.493 ± 0.001°
γ	90°
Cell volume	3916.2 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1449
Weighted residual factors for all reflections included in the refinement	0.1557
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	1519505.cif
136082	2015-05-12	cif/ Adding structures of 1519505 via cif-deposit CGI script.	1519505.cif