Information card for entry 7039563

Structure parameters

• Formula: C23 H36 F2 N3 Ni O2
• Calculated formula: C23 H36 F2 N3 Ni O2
• SMILES: [Ni]123(F)(F)[n]4c5C[N]1(Cc1c3c(ccc1)C[N]2(Cc4ccc5)C(C)(C)C)C(C)(C)C.O.O
• Title of publication: Ligand effects on the properties of Ni(iii) complexes: aerobically-induced aromatic cyanation at room temperature.
• Authors of publication: Zhou, Wen; Watson, Michael B.; Zheng, Shuai; Rath, Nigam P.; Mirica, Liviu M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 40
• Pages of publication: 15886 - 15893
• a: 11.202 ± 0.0007 Å
• b: 14.3642 ± 0.0009 Å
• c: 13.7494 ± 0.001 Å
• α: 90°
• β: 92.28 ± 0.003°
• γ: 90°
• Cell volume: 2210.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No