Crystallography Open Database

Information card for entry 4117911

Preview

Coordinates	4117911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H113 N4 O9 Ru2
Calculated formula	C100 H113 N4 O9 Ru2
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	11.6013 ± 0.0008 Å
b	13.9439 ± 0.001 Å
c	27.054 ± 0.002 Å
α	85.265 ± 0.005°
β	84.042 ± 0.005°
γ	71.743 ± 0.004°
Cell volume	4127.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1553
Residual factor for significantly intense reflections	0.1156
Weighted residual factors for significantly intense reflections	0.1515
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	2.999
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.	4117911.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.	4117911.cif
75049	2013-03-06	cif/ Adding structures of 4117911 via cif-deposit CGI script.	4117911.cif