Information card for entry 4086845

Structure parameters

• Formula: C23 H18 B F3 N6 Ni O2
• Calculated formula: C23 H18 B F3 N6 Ni O2
• SMILES: [Ni]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(c1ccccc1c1ccccc31)OC(=O)C(F)(F)F
• Title of publication: An Organometalllic NiIV Complex That Participates in Competing Transmetalation and C(sp2)‒O Bond-Forming Reductive Elimination Reactions
• Authors of publication: Meucci, Elizabeth A.; Camasso, Nicole M.; Sanford, Melanie S.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 2
• Pages of publication: 247
• a: 13.3411 ± 0.0002 Å
• b: 17.9771 ± 0.0003 Å
• c: 19.2094 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4607.07 ± 0.13 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0948
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2591
• Weighted residual factors for all reflections included in the refinement: 0.2707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No