Crystallography Open Database

Information card for entry 4118301

Preview

Coordinates	4118301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H19 Cl2 N5 O3 Ru S
Calculated formula	C5 H19 Cl2 N5 O3 Ru S
SMILES	c1cccc[n]1[Ru]([NH3])([NH3])([S](=O)=O)([NH3])[NH3].O.[Cl-].[Cl-]
Title of publication	Photoconversion Bonding Mechanism in Ruthenium Sulfur Dioxide Linkage Photoisomers Revealed by in Situ Diffraction
Authors of publication	Sven O. Sylvester; Jacqueline M. Cole; Paul G. Waddell
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11860 - 11863
a	6.938 ± 0.0009 Å
b	9.6437 ± 0.0013 Å
c	21.505 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1438.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P m c n
Hall space group symbol	-P 2n 2a
Residual factor for all reflections	0.0288
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for all reflections included in the refinement	0.0615
Goodness-of-fit parameter for all reflections included in the refinement	1.167
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
178954 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/83.	4118301.cif
75826	2013-03-13	cif/ Adding structures of 4118301 via cif-deposit CGI script.	4118301.cif