Crystallography Open Database

Information card for entry 4068964

Preview

Coordinates	4068964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 Cl2 N2 O2 Ru S
Calculated formula	C32 H40 Cl2 N2 O2 Ru S
SMILES	[Ru]1(Cl)(Cl)([S](=O)(c2c(C=1)cccc2)C(C)(C)C)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[OH2]
Title of publication	Ruthenium Olefin Metathesis Initiators Bearing Chelating Sulfoxide Ligands
Authors of publication	Szadkowska, Anna; Makal, Anna; Woźniak, Krzysztof; Kadyrov, Renat; Grela, Karol
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	9
Pages of publication	2693
a	9.8341 ± 0.0003 Å
b	21.5649 ± 0.0006 Å
c	15.0334 ± 0.0004 Å
α	90°
β	104.72 ± 0.002°
γ	90°
Cell volume	3083.52 ± 0.15 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
178579 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/89.	4068964.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068964.cif
40066	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068964 via cif-deposit CGI script.	4068964.cif