Crystallography Open Database

Information card for entry 4081417

Preview

Coordinates	4081417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H57 N2 O3.5 Ru
Calculated formula	C41 H57 N2 O3.5 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	36.1581 ± 0.0016 Å
b	9.0333 ± 0.0004 Å
c	23.5476 ± 0.001 Å
α	90°
β	90.159 ± 0.002°
γ	90°
Cell volume	7691.3 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0496
Weighted residual factors for all reflections included in the refinement	0.0515
Goodness-of-fit parameter for all reflections included in the refinement	1.301
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.	4081417.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4081417.cif
89227	2013-10-09	cif/ Adding structures of 4081417 via cif-deposit CGI script.	4081417.cif