Crystallography Open Database

Information card for entry 4070946

Preview

Coordinates	4070946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H31 N2 P Ru S2
Calculated formula	C39 H31 N2 P Ru S2
SMILES	[Ru]12345([P](c6ccccc6)(c6ccccc6)c6ccccc6)(C(SC)=C(C([S]1C)=C(C#N)C#N)C#Cc1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51
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	9.72 ± 0.002 Å
b	13.312 ± 0.002 Å
c	13.636 ± 0.003 Å
α	97.32 ± 0.02°
β	100.57 ± 0.02°
γ	108.64 ± 0.02°
Cell volume	1610.4 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.145
Residual factor for significantly intense reflections	0.061
Weighted residual factors for all reflections	0.243
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections	1.103
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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.	4070946.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070946.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070946.cif
42889	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070946 via cif-deposit CGI script.	4070946.cif