Crystallography Open Database

Information card for entry 7028465

Preview

Coordinates	7028465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H42 Cl2 N2 Ru S3
Calculated formula	C33 H42 Cl2 N2 Ru S3
SMILES	[Ru]12(SCC[S]1CCS2)(=Cc1ccccc1)=C1N(c2c(cc(cc2C)C)C)CCN1c1c(cc(cc1C)C)C.ClCCl
Title of publication	A facile route to Ru-alkylidenes.
Authors of publication	McKinty, Adam M.; Stephan, Douglas W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	7
Pages of publication	2710 - 2712
a	11.0572 ± 0.001 Å
b	26.702 ± 0.002 Å
c	12.1075 ± 0.0011 Å
α	90°
β	114.176 ± 0.003°
γ	90°
Cell volume	3261.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0748
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1498
Weighted residual factors for all reflections included in the refinement	0.1571
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
179990 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/84.	7028465.cif
105326	2014-03-12	cif/ Adding structures of 7028463, 7028464, 7028465 via cif-deposit CGI script.	7028465.cif