Information card for entry 1507674

Structure parameters

• Formula: C82.45 H64.2 Cl7.74 O6.26
• Calculated formula: C82.454 H64.198 Cl7.746 O6.258
• Title of publication: Synthesis of oxygen-substituted hexa-peri-hexabenzocoronenes through Ir-catalyzed direct borylation.
• Authors of publication: Yamaguchi, Ryuichi; Hiroto, Satoru; Shinokubo, Hiroshi
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2472 - 2475
• a: 15.513 ± 0.003 Å
• b: 13.049 ± 0.002 Å
• c: 18.801 ± 0.003 Å
• α: 90°
• β: 105.283 ± 0.004°
• γ: 90°
• Cell volume: 3671.3 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.2604
• Weighted residual factors for all reflections included in the refinement: 0.2916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No