Crystallography Open Database

Information card for entry 4087735

Preview

Coordinates	4087735.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(PNP)NiCF3
Formula	C27 H40 F3 N Ni P2
Calculated formula	C27 H40 F3 N Ni P2
SMILES	[Ni]12([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)C(F)(F)F
Title of publication	Mechanistic Study on C‒C Bond Formation of a Nickel(I) Monocarbonyl Species with Alkyl Iodides: Experimental and Computational Investigations
Authors of publication	Yoo, Changho; Ajitha, Manjaly J.; Jung, Yousung; Lee, Yunho
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	17
Pages of publication	4305
a	9.8131 ± 0.0004 Å
b	12.237 ± 0.0005 Å
c	13.1707 ± 0.0006 Å
α	85.212 ± 0.003°
β	68.525 ± 0.002°
γ	67.039 ± 0.002°
Cell volume	1351.92 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0901
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1585
Goodness-of-fit parameter for all reflections included in the refinement	0.876
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
236959 (current)	2019-11-24	cif/ Adding structures of 4087735 via cif-deposit CGI script.	4087735.cif