Crystallography Open Database

Information card for entry 4087398

Preview

Coordinates	4087398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H45 F3 N2 Ni O2 P2 S
Calculated formula	C38 H45 F3 N2 Ni O2 P2 S
SMILES	[Ni]12([P](NC(C)C)(c3ccccc3)c3ccccc3)(P(=NS(=O)(=O)C(F)(F)F)(c3c(C)cccc3)c3ccccc3C)[CH]3=[CH]1CCCCCC23
Title of publication	Self-Assembled Organometallic Nickel Complexes as Catalysts for Selective Dimerization of Ethylene into 1-Butene
Authors of publication	Boulens, Pierre; Pellier, Emmanuel; Jeanneau, Erwann; Reek, Joost N. H.; Olivier-Bourbigou, Hélène; Breuil, Pierre-Alain R.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	7
Pages of publication	1139
a	10.811 ± 0.002 Å
b	18.315 ± 0.002 Å
c	18.962 ± 0.003 Å
α	90°
β	94.7 ± 0.01°
γ	90°
Cell volume	3741.9 ± 1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
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	0.1438
Residual factor for significantly intense reflections	0.0957
Weighted residual factors for all reflections	0.2103
Weighted residual factors for significantly intense reflections	0.1764
Weighted residual factors for all reflections included in the refinement	0.2103
Goodness-of-fit parameter for all reflections included in the refinement	1.0281
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236772 (current)	2019-11-24	cif/ Adding structures of 4087398 via cif-deposit CGI script.	4087398.cif