Crystallography Open Database

Information card for entry 4070945

Preview

Coordinates	4070945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 N2 O Ru S2
Calculated formula	C20 H16 N2 O Ru S2
SMILES	[Ru]12345(C#[O])(C(SC)=C(c6ccccc6)C(=C(C#N)C#N)[S]1C)[cH]1[cH]5[cH]4[cH]3[cH]21
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	10.481 ± 0.002 Å
b	17.294 ± 0.002 Å
c	10.778 ± 0.001 Å
α	90°
β	103.73 ± 0.004°
γ	90°
Cell volume	1897.8 ± 0.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
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	0.033
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for significantly intense reflections	0.926
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	4070945.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070945.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070945.cif
42887	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070945 via cif-deposit CGI script.	4070945.cif