Crystallography Open Database

Information card for entry 4106215

Preview

Coordinates	4106215.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H46 N2 O3 Ru
Calculated formula	C36 H46 N2 O3 Ru
SMILES	[Ru]123([O](c4c(C=3)cccc4)C(C)C)([O]=C(O1)C(C)(C)C)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C2)C)C
Title of publication	Chelated Ruthenium Catalysts for Z-Selective Olefin Metathesis
Authors of publication	Koji Endo; Robert H. Grubbs
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8525 - 8527
a	17.8996 ± 0.0009 Å
b	15.312 ± 0.0007 Å
c	24.1534 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	6619.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0483
Weighted residual factors for all reflections included in the refinement	0.0493
Goodness-of-fit parameter for all reflections included in the refinement	2.041
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.	4106215.cif
178808	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/62.	4106215.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106215.cif
53013	2012-04-17	cif/ Adding structures of 4106215 via cif-deposit CGI script.	4106215.cif