Information card for entry 1515248

Structure parameters

• Formula: C23 H23 Cu F18 N O6
• Calculated formula: C23 H23 Cu F18 N O6
• SMILES: FC(C1=CC(=[O][Cu]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: 10.2817 ± 0.0007 Å
• b: 10.9413 ± 0.0007 Å
• c: 15.5048 ± 0.0011 Å
• α: 88.673 ± 0.003°
• β: 82.244 ± 0.002°
• γ: 67.515 ± 0.002°
• Cell volume: 1596.1 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No