Crystallography Open Database

Information card for entry 4081431

Preview

Coordinates	4081431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H37 Cl2 N Ni P2 S
Calculated formula	C19 H37 Cl2 N Ni P2 S
SMILES	[Ni]1(Cl)(Cl)[P](CN(C[P]1(C(C)C)C(C)C)Cc1sccc1)(C(C)C)C(C)C
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	11.03 ± 0.005 Å
b	15.352 ± 0.009 Å
c	14.824 ± 0.008 Å
α	90°
β	107.38 ± 0.014°
γ	90°
Cell volume	2396 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0614
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
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
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.	4081431.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.	4081431.cif