Information card for entry 4110577

Structure parameters

• Common name: IJR-I-97
• Chemical name: IJR-I-97
• Formula: C60 H80 N2 O2
• Calculated formula: C28.5 H36.5 N O
• Title of publication: Concerted Proton-Electron Transfer in the Oxidation of Hydrogen-Bonded Phenols
• Authors of publication: Ian J. Rhile; Todd F. Markle; Hirotaka Nagao; Antonio G. DiPasquale; Oanh P. Lam; Mark A. Lockwood; Katrina Rotter; James M. Mayer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 6075 - 6088
• a: 11.491 ± 0.0003 Å
• b: 14.915 ± 0.0007 Å
• c: 15.127 ± 0.0008 Å
• α: 75.323 ± 0.0016°
• β: 79.813 ± 0.0014°
• γ: 74.796 ± 0.003°
• Cell volume: 2403.22 ± 0.18 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No