Information card for entry 7116501

Structure parameters

• Formula: C28 H40 F12 N4 Ni O P
• Calculated formula: C28 H40 F12 N4 Ni O P
• SMILES: [Ni]123([n]4c5cccc4C[N]2(Cc2[n]1c(ccc2)C[N]3(C5)C(C)(C)C)C(C)(C)C)(C(F)(F)F)C(F)(F)F.[P](F)(F)(F)(F)(F)[F-].O1CCCC1
• Title of publication: Stable bis(trifluoromethyl)nickel(III) complexes
• Authors of publication: Fengzhi Tang; Nigam P. Rath; Liviu M. Mirica
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3113
• a: 14.2479 ± 0.0013 Å
• b: 14.493 ± 0.0015 Å
• c: 30.515 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6301.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1687
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No