Crystallography Open Database

Information card for entry 4128112

Preview

Coordinates	4128112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H60 Cl4 F4 N4 O3 Ru2 S4
Calculated formula	C67 H60 Cl4 F4 N4 O3 Ru2 S4
Title of publication	Ru-Based Catechothiolate Complexes Bearing an Unsaturated NHC Ligand: Effective Cross-Metathesis Catalysts for Synthesis of ( Z)-α,β-Unsaturated Esters, Carboxylic Acids, and Primary, Secondary, and Weinreb Amides.
Authors of publication	Liu, Zhenxing; Xu, Chaofan; Del Pozo, Juan; Torker, Sebastian; Hoveyda, Amir H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	17
Pages of publication	7137 - 7146
a	15.3861 ± 0.0007 Å
b	17.6259 ± 0.0008 Å
c	24.9415 ± 0.0012 Å
α	90°
β	107.801 ± 0.002°
γ	90°
Cell volume	6440.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
221242 (current)	2019-11-03	cif/ Adding structures of 4128112 via cif-deposit CGI script.	4128112.cif