Crystallography Open Database

Information card for entry 4120953

4120952 << 4120953 >> 4120954

Preview

Coordinates	4120953.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tBuP2BH2CoH2
Formula	C24 H48 B Co N2 P2
Calculated formula	C24 H44 B Co N2 P2
SMILES	[Co]12[P](CN3B2N(C[P]1(C(C)(C)C)C(C)(C)C)c1ccccc31)(C(C)(C)C)C(C)(C)C
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	21.5465 ± 0.001 Å
b	21.5973 ± 0.001 Å
c	23.2708 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	10829 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0805
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1606
Weighted residual factors for all reflections included in the refinement	0.1678
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	4120953.cif
107062	2014-03-17	cif/ Adding structures of 4120953 via cif-deposit CGI script.	4120953.cif