Information card for entry 4086946

Structure parameters

• Formula: C22 H18 B F3 N6 Ni
• Calculated formula: C22 H18 B F3 N6 Ni
• SMILES: [BH]12n3ccc[n]3[Ni]3(c4c(cccc4)c4c3cccc4)([n]3cccn13)(C(F)(F)F)[n]1cccn21
• 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: 15.3788 ± 0.0003 Å
• b: 14.9492 ± 0.0011 Å
• c: 9.2127 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2118.01 ± 0.17 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No