Crystallography Open Database

Information card for entry 4081414

Preview

Coordinates	4081414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H50 Cl2 N2 O3 Ru
Calculated formula	C42 H50 Cl2 N2 O3 Ru
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	19.1787 ± 0.0008 Å
b	11.7916 ± 0.0005 Å
c	19.33 ± 0.0008 Å
α	90°
β	118.417 ± 0.002°
γ	90°
Cell volume	3844.7 ± 0.3 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	0.0457
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0517
Weighted residual factors for all reflections included in the refinement	0.0524
Goodness-of-fit parameter for all reflections included in the refinement	2.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4081414.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.	4081414.cif
89224	2013-10-09	cif/ Adding structures of 4081414 via cif-deposit CGI script.	4081414.cif