Crystallography Open Database

Information card for entry 4109568

Preview

Coordinates	4109568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H41 Cl2 N5 Ru
Calculated formula	C36 H41 Cl2 N5 Ru
SMILES	C1(=[Ru]([n]2ccccc2)(Cl)(Cl)([n]2ccccc2)[n]2ccccc2)N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Decomposition of Ruthenium Olefin Metathesis Catalysts
Authors of publication	Soon Hyeok Hong; Anna G. Wenzel; Tina T. Salguero; Michael W. Day; Robert H. Grubbs
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7961 - 7968
a	11.3376 ± 0.0007 Å
b	13.3755 ± 0.0008 Å
c	21.4203 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3248.3 ± 0.4 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0498
Weighted residual factors for all reflections included in the refinement	0.0509
Goodness-of-fit parameter for all reflections included in the refinement	1.716
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.	4109568.cif
178841	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 4/10/95.	4109568.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109568.cif
58345	2012-05-28	cif/ Adding structures of 4109568 via cif-deposit CGI script.	4109568.cif