Information card for entry 4120716

Structure parameters

• Common name: rebecca01
• Chemical name: rebecca01
• Formula: C30 H46 O4
• Calculated formula: C30 H46 O4
• SMILES: C1(=O)C(=CC(C2(C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)OC)(C=C1C(C)(C)C)OC)C(C)(C)C
• Title of publication: A C-C Bonded Phenoxyl Radical Dimer with a Zero Bond Dissociation Free Energy
• Authors of publication: Jessica M. Wittman; Rebecca Hayoun; Werner Kaminsky; Michael K. Coggins; James M. Mayer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12956 - 12959
• a: 10.2918 ± 0.0009 Å
• b: 18.727 ± 0.002 Å
• c: 14.6697 ± 0.0012 Å
• α: 90°
• β: 94.587 ± 0.004°
• γ: 90°
• Cell volume: 2818.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No