Crystallography Open Database

Information card for entry 7707156

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Structure parameters

Formula	C96 H80 B F20 N4 Ni
Calculated formula	C96 H80 B F20 N4 Ni
SMILES	[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C12C(c3c4c1cccc4ccc3)=[N](c1c(cccc1C(C)C)C(C)C)[Ni]1([N]=2c2c(cccc2C(C)C)C(C)C)[N](=C2C(c3c4c2cccc4ccc3)=[N]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Nickel complexes based on BIAN ligands: transformation and catalysis on ethylene polymerization.
Authors of publication	Xu, Shuyun; Chen, Xuemeng; Luo, Gen; Gao, Wei
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	21
Pages of publication	7356 - 7363
a	14.7275 ± 0.0008 Å
b	17.4047 ± 0.001 Å
c	20.479 ± 0.0012 Å
α	89.104 ± 0.001°
β	73.498 ± 0.001°
γ	79.131 ± 0.001°
Cell volume	4938.8 ± 0.5 Å³
Cell temperature	184 ± 2 K
Ambient diffraction temperature	184.65 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	0.1186
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1519
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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