Crystallography Open Database

Information card for entry 7116093

Preview

Coordinates	7116093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H44 B Br N2 Ni P2
Calculated formula	C24 H44 B Br N2 Ni P2
SMILES	[Ni]12(Br)[P](C(C)(C)C)(C(C)(C)C)CN3B2N(c2c3cccc2)C[P]1(C(C)(C)C)C(C)(C)C
Title of publication	Boryl-assisted hydrogenolysis of a nickel-methyl bond
Authors of publication	Natalia Curado; Celia Maya; Joaquin Lopez-Serrano; Amor Rodriguez
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15718
a	11.7353 ± 0.0003 Å
b	14.3656 ± 0.0004 Å
c	32.1047 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5412.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
180274 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116093.cif
129040	2014-12-24	cif/ Adding structures of 7116093, 7116094 via cif-deposit CGI script.	7116093.cif