Crystallography Open Database

Information card for entry 4081416

Preview

Coordinates	4081416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H46 Cl4 N2 O Ru
Calculated formula	C35 H46 Cl4 N2 O Ru
SMILES	[Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2)C(C)C)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cc(cc1C)C)C.C(Cl)Cl
Title of publication	Investigations into Ruthenium Metathesis Catalysts with Six-Membered Chelating NHC Ligands: Relationship between Catalyst Structure and Stereoselectivity
Authors of publication	Endo, Koji; Herbert, Myles B.; Grubbs, Robert H.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	18
Pages of publication	5128
a	15.1984 ± 0.0005 Å
b	16.2646 ± 0.0006 Å
c	14.5013 ± 0.0005 Å
α	90°
β	99.578 ± 0.002°
γ	90°
Cell volume	3534.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0396
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0471
Weighted residual factors for all reflections included in the refinement	0.048
Goodness-of-fit parameter for all reflections included in the refinement	1.929
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4081416.cif
178703	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/14.	4081416.cif
89226	2013-10-09	cif/ Adding structures of 4081416 via cif-deposit CGI script.	4081416.cif