Crystallography Open Database

Information card for entry 4070943

Preview

Coordinates	4070943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H33 Cl2 N2 O P Ru S2
Calculated formula	C39 H33 Cl2 N2 O P Ru S2
SMILES	[Ru]1234(C#[O])([P](c5ccccc5)(c5ccccc5)c5ccccc5)(C(SC)=C(c5ccccc5)C(SC)=C(C#N)C#N)[cH]5[cH]1[cH]2[cH]3[cH]45.ClCCl
Title of publication	Reactions of Alkynyl−Ruthenium Complexes with the Ketene Dithioacetal, (MeS)2CC(CN)2
Authors of publication	Armitt, David J.; Bruce, Michael I.; Skelton, Brian W.; White, Allan H.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	14
Pages of publication	3556
a	11.017 ± 0.0009 Å
b	12.958 ± 0.001 Å
c	13.858 ± 0.001 Å
α	113.835 ± 0.001°
β	91.729 ± 0.002°
γ	96.604 ± 0.001°
Cell volume	1791.2 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for significantly intense reflections	1
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4070943.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070943.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070943.cif
42880	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070943 via cif-deposit CGI script.	4070943.cif