Crystallography Open Database

Information card for entry 4116632

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Structure parameters

Formula	C20 H50 B2 F8 Ni O P4
Calculated formula	C20 H50 B2 F8 Ni O P4
SMILES	[B](F)(F)(F)[F-].O.C(C)[P]1(CC)CC[P](CC)(CC)[Ni]21[P](CC)(CC)CC[P]2(CC)CC.[B](F)(F)(F)[F-]
Title of publication	Relative Hydride, Proton, and Hydrogen Atom Transfer Abilities of [HM(diphosphine)2]PF6 Complexes (M = Pt, Ni)
Authors of publication	Douglas E. Berning; Bruce C. Noll; Daniel L. DuBois
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	11432 - 11447
a	17.7301 ± 0.0002 Å
b	10.9129 ± 0.0001 Å
c	15.7799 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	3053.2 ± 0.05 Å³
Cell temperature	162 ± 2 K
Ambient diffraction temperature	162 ± 2 K
Number of distinct elements	7
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.0731
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4116632.cif
178937	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/66.	4116632.cif
72762	2013-01-27	cif/ Adding structures of 4116632 via cif-deposit CGI script.	4116632.cif