Crystallography Open Database

Information card for entry 4518725

Preview

Coordinates	4518725.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(bis(acetonitrile))cobalt(bis(diphenylphosphinoethane)phenylphosphine)bis(tetrafluoroborate)
Formula	C38 H39 B2 Co F8 N2 P3
Calculated formula	C38 H39 B2 Co F8 N2 P3
Title of publication	Electrocatalytic Oxidation of Alcohol with Cobalt Triphosphine Complexes
Authors of publication	Heins, Spencer P.; Schneider, Patrick E.; Speelman, Amy L.; Hammes-Schiffer, Sharon; Appel, Aaron M.
Journal of publication	ACS Catalysis
Year of publication	2021
Pages of publication	6384 - 6389
a	24.1736 ± 0.0007 Å
b	10.243 ± 0.0003 Å
c	18.8716 ± 0.0005 Å
α	90°
β	121.705 ± 0.001°
γ	90°
Cell volume	3975.5 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1077
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
265226 (current)	2021-05-15	cif/ Adding structures of 4518725 via cif-deposit CGI script.	4518725.cif