Crystallography Open Database

Information card for entry 4128255

Preview

Coordinates	4128255.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.08 H19 F6 N6 O10 Ru S2
Calculated formula	C36.0833 H19 F6 N6 O10 Ru S2
Title of publication	The Trans Effect in Electrocatalytic CO<sub>2</sub> Reduction: Mechanistic Studies of Asymmetric Ruthenium Pyridyl-Carbene Catalysts.
Authors of publication	Gonell, Sergio; Massey, Marsha D.; Moseley, Ian P.; Schauer, Cynthia K.; Muckerman, James T.; Miller, Alexander J. M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	16
Pages of publication	6658 - 6671
a	14.0654 ± 0.0011 Å
b	18.8075 ± 0.0013 Å
c	15.5986 ± 0.0011 Å
α	90°
β	114.047 ± 0.004°
γ	90°
Cell volume	3768.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	7
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	0.0556
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
221378 (current)	2019-11-03	cif/ Adding structures of 4128253, 4128254, 4128255 via cif-deposit CGI script.	4128255.cif