Crystallography Open Database

Information card for entry 1520206

1520205 << 1520206 >> 1520207

Preview

Coordinates	1520206.cif

Structure parameters

Formula	C27 H35 O10.25 P S2
Calculated formula	C27 H35 O10.17 P S2
SMILES	S(S(=O)(=O)[O-])CCC[P+](c1c(OC)cccc1OC)(c1c(OC)cccc1OC)c1c(OC)cccc1OC.O.O
Title of publication	C27H35O10.25PS2
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Bricklebank, Neil
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	450
a	13.9991 ± 0.0002 Å
b	18.4241 ± 0.0002 Å
c	11.2873 ± 0.0001 Å
α	90°
β	99.134 ± 0.001°
γ	90°
Cell volume	2874.31 ± 0.06 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1520206.cif
137666	2015-06-02	cif/ Adding structures of 1520206 via cif-deposit CGI script.	1520206.cif