Information card for entry 4126583

Structure parameters

• Formula: C25 H32 O4
• Calculated formula: C25 H32 O4
• SMILES: C(C1=CC(=O)C(=CC1=O)C(C)(C)C)(C1=CC(=O)C(=CC1=O)C(C)(C)C)C(C)(C)C
• Title of publication: Stereodynamic Quinone-Hydroquinone Molecules That Enantiomerize at sp(3)-Carbon via Redox-Interconversion.
• Authors of publication: Kim, Byoungmoo; Storch, Golo; Banerjee, Gourab; Mercado, Brandon Q.; Castillo-Lora, Janelle; Brudvig, Gary W.; Mayer, James M.; Miller, Scott J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 6.6711 ± 0.0005 Å
• b: 30.029 ± 0.002 Å
• c: 11.338 ± 0.0008 Å
• α: 90°
• β: 92.834 ± 0.002°
• γ: 90°
• Cell volume: 2268.5 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2333
• Weighted residual factors for all reflections included in the refinement: 0.2486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No