Information card for entry 4034756

Structure parameters

• Formula: C22 H11 N O6
• Calculated formula: C22 H11 N O6
• SMILES: O=C1C=C2C3C4=CC(=O)C(=O)C=C4C(C2=CC1=O)C1=CC(=O)C(=O)C=C31.N#CC
• 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: 15.7405 ± 0.0003 Å
• b: 15.7405 ± 0.0003 Å
• c: 11.9054 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2554.53 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0968
• Weighted residual factors for significantly intense reflections: 0.2556
• Weighted residual factors for all reflections included in the refinement: 0.2804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.252
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No