Information card for entry 4127832

Structure parameters

• Common name: AFM-I-062A
• Formula: C24.5 H14 Cl F8 Ir0.5 N2 O2 P0.5
• Calculated formula: C24.5 H14 Cl F8 Ir0.5 N2 O2 P0.5
• Title of publication: C-H Alkylation via Multisite-Proton-Coupled Electron Transfer of an Aliphatic C-H Bond.
• Authors of publication: Morton, Carla M.; Zhu, Qilei; Ripberger, Hunter; Troian-Gautier, Ludovic; Toa, Zi S. D.; Knowles, Robert R.; Alexanian, Erik J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 33
• Pages of publication: 13253 - 13260
• a: 13.8502 ± 0.0006 Å
• b: 13.9872 ± 0.0006 Å
• c: 14.9552 ± 0.0006 Å
• α: 68.9353 ± 0.0013°
• β: 84.644 ± 0.0014°
• γ: 62.9903 ± 0.0013°
• Cell volume: 2400.19 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No