Crystallography Open Database

Information card for entry 4081435

Preview

Coordinates	4081435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H53 N Ni P2
Calculated formula	C31 H53 N Ni P2
SMILES	[Ni]1([P](CN(C[P]1(C(C)C)C(C)C)C(C)C)(C(C)C)C(C)C)(Cc1ccccc1)Cc1ccccc1
Title of publication	Bis(diisopropylphosphinomethyl)amine Nickel(II) and Nickel(0) Complexes: Coordination Chemistry, Reactivity, and Catalytic Decarbonylative C‒H Arylation of Benzoxazole
Authors of publication	Kruckenberg, Achim; Wadepohl, Hubert; Gade, Lutz H.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	18
Pages of publication	5153
a	10.1007 ± 0.0004 Å
b	14.768 ± 0.0005 Å
c	20.7811 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3099.86 ± 0.18 Å³
Cell temperature	115 ± 1 K
Ambient diffraction temperature	115 ± 1 K
Number of distinct elements	5
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	0.0305
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.0588
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178703 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/14.	4081435.cif
89233	2013-10-09	cif/ Adding structures of 4081429, 4081430, 4081431, 4081432, 4081433, 4081434, 4081435, 4081436, 4081437, 4081438, 4081439, 4081440, 4081441, 4081442 via cif-deposit CGI script.	4081435.cif