Crystallography Open Database

Information card for entry 4518726

Preview

Coordinates	4518726.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(bis(acetonitrile))cobalt(bis(diphenylphosphinoethane)phenylphosphine)tetrafluoroborate
Formula	C38 H39 B Co F4 N2 P3
Calculated formula	C38 H39 B Co F4 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	10.8813 ± 0.0012 Å
b	21.4 ± 0.002 Å
c	15.7081 ± 0.0016 Å
α	90°
β	95.165 ± 0.004°
γ	90°
Cell volume	3642.9 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0606
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.268
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
265227 (current)	2021-05-15	cif/ Adding structures of 4518726 via cif-deposit CGI script.	4518726.cif