Information card for entry 1507675

Structure parameters

• Formula: C71.63 H53.5 Cl1.25 O4.38
• Calculated formula: C71.641 H53.443 Cl1.239 O4.401
• 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: 21.814 ± 0.002 Å
• b: 21.814 ± 0.002 Å
• c: 21.814 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10380.2 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.1431
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No