Information card for entry 4034754

Structure parameters

• Formula: C24 H18 O7
• Calculated formula: C24 H18 O7
• SMILES: Oc1cc2c(cc1O)C1C3=CC(=O)C(=O)C=C3C2C2=CC(=O)C(=O)C=C12.O1CCCC1
• Title of publication: Triptycene 1,2-Quinones and Quinols: Permeable Crystalline Redox-Active Molecular Solids.
• Authors of publication: Langis-Barsetti, Sophie; Maris, Thierry; Wuest, James D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 24
• Pages of publication: 15426 - 15437
• a: 18.2472 ± 0.0006 Å
• b: 8.4518 ± 0.0003 Å
• c: 12.4155 ± 0.0004 Å
• α: 90°
• β: 93.856 ± 0.002°
• γ: 90°
• Cell volume: 1910.4 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No