Information card for entry 1505418

Structure parameters

• Formula: C90 H122 O2
• Calculated formula: C90 H122 O2
• SMILES: CCCCCCCCCCCCc1ccc2c(c1)C1(C=CC(=O)C=C1)c1c2c(c2ccc(cc2)CCCCCCCCCCCC)c2c(c1c1ccc(cc1)CCCCCCCCCCCC)c1c(C32C=CC(=O)C=C3)cc(cc1)CCCCCCCCCCCC
• Title of publication: Unexpected phenyl group rearrangement during an intramolecular Scholl reaction leading to an alkoxy-substituted hexa-peri-hexabenzocoronene.
• Authors of publication: Dou, Xi; Yang, Xiaoyin; Bodwell, Graham J.; Wagner, Manfred; Enkelmann, Volker; Müllen, Klaus
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 13
• Pages of publication: 2485 - 2488
• a: 23.045 ± 0.0008 Å
• b: 6.8145 ± 0.0005 Å
• c: 23.8953 ± 0.0008 Å
• α: 90°
• β: 97.8218 ± 0.0013°
• γ: 90°
• Cell volume: 3717.6 ± 0.3 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No