Crystallography Open Database

Information card for entry 4109033

Preview

Coordinates	4109033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H38 Ni P2
Calculated formula	C24 H38 Ni P2
SMILES	c12c(cccc1)c1c([Ni]2([P](CC)(CC)CC)[P](CC)(CC)CC)cccc1
Title of publication	1,4-Shifts in a Dinuclear Ni(I) Biarylyl Complex: A Mechanistic Study of C-H Bond Activation by Monovalent Nickel
Authors of publication	Alana L. Keen; Meghan Doster; Samuel A. Johnson
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	810 - 819
a	11.0586 ± 0.0019 Å
b	11.0586 ± 0.0019 Å
c	38.711 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	4734 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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

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