Information card for entry 4038945

Structure parameters

• Chemical name: pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19 -nonaene-4,5,11,12,17,18-hexol unknown solvate
• Formula: C20 H14 O6
• Calculated formula: C20 H14 O6
• 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: 13.3732 ± 0.0007 Å
• b: 13.3732 ± 0.0007 Å
• c: 10.8212 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1676.01 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 190
• Hermann-Mauguin space group symbol: P -6 2 c
• Hall space group symbol: P -6c -2c
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes