Crystallography Open Database

Information card for entry 4117914

Preview

Coordinates	4117914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 Cl2 N2 O Ru
Calculated formula	C27 H28 Cl2 N2 O Ru
SMILES	[Ru]12(Cl)(Cl)[O](c3c(C=2c2c(N4C=1N(CC4)c1ccccc1C)c(ccc2)C)cccc3)C(C)C
Title of publication	Decomposition Pathways of Z-Selective Ruthenium Metathesis Catalysts
Authors of publication	Myles B. Herbert; Yu Lan; Benjamin K. Keitz; Peng Liu; Koji Endo; Michael W. Day; K. N. Houk; Robert H. Grubbs
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	7861 - 7866
a	29.559 ± 0.0013 Å
b	10.0593 ± 0.0004 Å
c	19.4668 ± 0.0009 Å
α	90°
β	123.744 ± 0.002°
γ	90°
Cell volume	4813.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0556
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0531
Weighted residual factors for all reflections included in the refinement	0.0544
Goodness-of-fit parameter for all reflections included in the refinement	1.877
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.	4117914.cif
178950	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117914.cif
75052	2013-03-06	cif/ Adding structures of 4117914 via cif-deposit CGI script.	4117914.cif