Crystallography Open Database

Information card for entry 4081068

Preview

Coordinates	4081068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H67 Ni P3
Calculated formula	C42 H67 Ni P3
SMILES	[NiH]1([P](C(C)(C)C)(C(C)(C)C)CC[P]1(C(C)(C)C)C(C)(C)C)Pc1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Nickel Phosphanido Hydride Complex: An Intermediate in the Hydrophosphination of Unactivated Alkenes by Primary Phosphine
Authors of publication	Ganushevich, Yulia S.; Miluykov, Vasily A.; Polyancev, Fedor M.; Latypov, Shamil K.; Lönnecke, Peter; Hey-Hawkins, Evamarie; Yakhvarov, Dmitry G.; Sinyashin, Oleg G.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	14
Pages of publication	3914
a	10.8063 ± 0.0005 Å
b	35.6291 ± 0.0013 Å
c	11.6308 ± 0.0005 Å
α	90°
β	117.066 ± 0.005°
γ	90°
Cell volume	3987.7 ± 0.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1291
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	0.914
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
178699 (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 4/08/10.	4081068.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4081068.cif
87985	2013-08-27	cif/ Adding structures of 4081066, 4081067, 4081068 via cif-deposit CGI script.	4081068.cif