Crystallography Open Database

Information card for entry 4128111

Preview

Coordinates	4128111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H92 Cl8 F6 N6 O3 Ru3 S6
Calculated formula	C100 H92 Cl8 F6 N6 O3 Ru3 S6
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	12.6425 ± 0.0003 Å
b	20.1905 ± 0.0004 Å
c	38.4232 ± 0.0007 Å
α	90°
β	93.211 ± 0.001°
γ	90°
Cell volume	9792.4 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0742
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1724
Weighted residual factors for all reflections included in the refinement	0.1776
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
221241 (current)	2019-11-03	cif/ Adding structures of 4128111 via cif-deposit CGI script.	4128111.cif