Crystallography Open Database

Information card for entry 4120952

4120951 << 4120952 >> 4120953

Preview

Coordinates	4120952.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tBuP2BCoN2
Formula	C24 H44 B Co N4 P2
Calculated formula	C24 H44 B Co N4 P2
SMILES	[Co]12([P](CN3B2N(C[P]1(C(C)(C)C)C(C)(C)C)c1c3cccc1)(C(C)(C)C)C(C)(C)C)[N]#N
Title of publication	Boryl-Mediated Reversible H2 Activation at Cobalt: Catalytic Hydrogenation, Dehydrogenation, and Transfer Hydrogenation
Authors of publication	Tzu-Pin Lin; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	15310 - 15313
a	10.6826 ± 0.0005 Å
b	19.2062 ± 0.0009 Å
c	14.3149 ± 0.0006 Å
α	90°
β	108.068 ± 0.002°
γ	90°
Cell volume	2792.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0653
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
178986 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/09.	4120952.cif
107061	2014-03-17	cif/ Adding structures of 4120952 via cif-deposit CGI script.	4120952.cif