Crystallography Open Database

Information card for entry 4130808

Preview

Coordinates	4130808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H42 Co N6 P
Calculated formula	C41 H42 Co N6 P
SMILES	[Co]12([P](C)(C)C)([N]#N)=C3N(c4ccccc4N3c3cccc(N4c5ccccc5N(C=24)c2c(cc(cc2C)C)C)c13)c1c(cc(cc1C)C)C
Title of publication	Well-Defined Cobalt(I) Dihydrogen Catalyst: Experimental Evidence for a Co(I)/Co(III) Redox Process in Olefin Hydrogenation.
Authors of publication	Tokmic, Kenan; Markus, Charles R.; Zhu, Lingyang; Fout, Alison R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	36
Pages of publication	11907 - 11913
a	7.8946 ± 0.0003 Å
b	16.5851 ± 0.0005 Å
c	27.3473 ± 0.001 Å
α	90°
β	94.4478 ± 0.0012°
γ	90°
Cell volume	3569.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0503
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241172 (current)	2019-11-25	cif/ Adding structures of 4130807, 4130808 via cif-deposit CGI script.	4130808.cif