Information card for entry 1515249

Structure parameters

• Formula: C26 H30 F18 N Ni O6
• Calculated formula: C23 H23 F18 N Ni O6
• SMILES: FC(C1=CC(=[O][Ni]23(O1)(OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)C(F)(F)F)(F)F.CC[N+](CC)(CC)CC
• Title of publication: New mechanistic insights into the copper catalyzed ring expansion of vinyl aziridines: evidence in support of a copper(i) mediated pathway
• Authors of publication: Mack, Daniel J.; Njardarson, Jon T.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 3321
• a: 9.9155 ± 0.0006 Å
• b: 10.9991 ± 0.0006 Å
• c: 15.6366 ± 0.0009 Å
• α: 83.547 ± 0.003°
• β: 90.332 ± 0.003°
• γ: 70.468 ± 0.003°
• Cell volume: 1595.32 ± 0.16 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0555
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No