Crystallography Open Database

Information card for entry 1519892

1519891 << 1519892 >> 1519893

Preview

Coordinates	1519892.cif

Structure parameters

Formula	C14 H16 N S2
Calculated formula	C14 H15.999 N S2
Title of publication	C14H16NS2
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Skabara, Peter J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	612
a	8.7385 ± 0.0002 Å
b	9.1156 ± 0.0001 Å
c	16.4786 ± 0.0003 Å
α	90°
β	91.064 ± 0.001°
γ	90°
Cell volume	1312.4 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1519892.cif
137225	2015-05-22	cif/ Adding structures of 1519892 via cif-deposit CGI script.	1519892.cif