Crystallography Open Database

Information card for entry 4075946

Preview

Coordinates	4075946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H42 Cl2 N2 O Ru
Calculated formula	C35 H42 Cl2 N2 O Ru
SMILES	[Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2)C(C)C)=C1N([C@@H]2CC=CC[C@@H]2N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2)C(C)C)=C1N([C@H]2CC=CC[C@H]2N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Synthesis and Structure of N-Heterocyclic Carbene Complexes with Tethered Olefinic Groups: Application of the Ruthenium Catalyst in Olefin Metathesis
Authors of publication	Weigl, Kerstin; Köhler, Katrin; Dechert, Sebastian; Meyer, Franc
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	16
Pages of publication	4049
a	9.1068 ± 0.0007 Å
b	11.639 ± 0.0009 Å
c	15.9346 ± 0.0012 Å
α	89.87 ± 0.006°
β	79.381 ± 0.006°
γ	74.296 ± 0.006°
Cell volume	1596.1 ± 0.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 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	0.0526
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178648 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/59.	4075946.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075946.cif
50753	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075944, 4075945, 4075946 via cif-deposit CGI script.	4075946.cif