Information card for entry 4120848

Structure parameters

• Formula: C75 H92 Br2 O23
• Calculated formula: C75 H92 Br2 O23
• Title of publication: Catalyst-Controlled Aliphatic C-H Oxidations with a Predictive Model for Site-Selectivity
• Authors of publication: Paul E. Gormisky; M. Christina White
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14052 - 14055
• a: 9.516 ± 0.003 Å
• b: 14.05 ± 0.004 Å
• c: 14.83 ± 0.004 Å
• α: 92.273 ± 0.004°
• β: 104.028 ± 0.004°
• γ: 101.858 ± 0.004°
• Cell volume: 1874.2 ± 0.9 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No