Crystallography Open Database

Information card for entry 4129757

Preview

Coordinates	4129757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84.5 H74 B F24 N Na Ni O5 P
Calculated formula	C84.5 H74 B F24 N Na Ni O5 P
SMILES	[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.c12c3cccc1C=[N](c1c(cccc1C(C)C)C(C)C)[Ni]([O]2[Na]124[O]3CC[O]1CC[O]2CC[O]4C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.C(CCC)C
Title of publication	Fine-Tuning Nickel Phenoxyimine Olefin Polymerization Catalysts: Performance Boosting by Alkali Cations.
Authors of publication	Cai, Zhongzheng; Xiao, Dawei; Do, Loi H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	49
Pages of publication	15501 - 15510
a	12.161 ± 0.004 Å
b	18.24 ± 0.006 Å
c	18.943 ± 0.006 Å
α	85.263 ± 0.004°
β	80.079 ± 0.004°
γ	86.325 ± 0.004°
Cell volume	4120 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0905
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1796
Weighted residual factors for all reflections included in the refinement	0.1924
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
240417 (current)	2019-11-25	cif/ Adding structures of 4129756, 4129757, 4129758, 4129759 via cif-deposit CGI script.	4129757.cif