Crystallography Open Database

Information card for entry 1519782

1519781 << 1519782 >> 1519783

Preview

Coordinates	1519782.cif

Structure parameters

Formula	C28 H32 Cd N2 O4 P2 S4
Calculated formula	C28 H32 Cd N2 O4 P2 S4
SMILES	CCOP1(c2ccc(cc2)OC)=[S][Cd]2([n]3ccc(cc3)c3ccncc3)(S1)([S]=P(c1ccc(cc1)OC)(OCC)S2)[n]1ccc(c2cc[n](cc2)[Cd]23([S]=P(c4ccc(cc4)OC)(OCC)S2)[S]=P(c2ccc(cc2)OC)(OCC)S3)cc1
Title of publication	C28H32Cd1N2O4P2S4
Authors of publication	Devillanova, Francesco; Aragoni, Carla; Arca, Massimiliano; Hursthouse, Michael B.; Huth, Susanne L.
Journal of publication	Crystal Structure Report Archive
Year of publication	2006
Pages of publication	235
a	8.18 ± 0.0002 Å
b	9.8839 ± 0.0002 Å
c	10.4172 ± 0.0002 Å
α	90.737 ± 0.001°
β	101.898 ± 0.001°
γ	100.785 ± 0.001°
Cell volume	808.42 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0313
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	1519782.cif
137050	2015-05-20	cif/ Adding structures of 1519782 via cif-deposit CGI script.	1519782.cif