Crystallography Open Database

Information card for entry 4339734

Preview

Coordinates	4339734.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H38 P2 Ru S
Calculated formula	C39 H38 P2 Ru S
SMILES	[Ru]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(SC(C)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51
Title of publication	Electron exchange involving a sulfur-stabilized ruthenium radical cation.
Authors of publication	Shaw, Anthony P.; Ryland, Bradford L.; Norton, Jack R.; Buccella, Daniela; Moscatelli, Alberto
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	14
Pages of publication	5805 - 5812
a	12.1405 ± 0.0005 Å
b	20.7461 ± 0.0008 Å
c	14.1678 ± 0.0005 Å
α	90°
β	109.818 ± 0.001°
γ	90°
Cell volume	3357.1 ± 0.2 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 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	0.059
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
179500 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/97.	4339734.cif
117507	2014-06-15	cif/ Adding structures of 4339734 via cif-deposit CGI script.	4339734.cif