Information card for entry 4001210

Structure parameters

• Formula: C57.5 H55.5 O3.5
• Calculated formula: C57.5 H55.5 O3.5
• SMILES: O=C1C=C[C@]2(C=C1)c1cc(ccc1c1c2c(c2ccc(cc2)C(C)(C)C)c2c(c1c1ccc(cc1)OC)c1c([C@@]32C=CC(=O)C=C3)cc(cc1)C(C)(C)C)C(C)(C)C.CCC(=O)CC
• Title of publication: Synthesis, Helical Organization, and Fibrous Formation ofC3Symmetric Methoxy-Substituted Discotic Hexa-peri-hexabenzocoronene
• Authors of publication: Feng, Xinliang; Pisula, Wojciech; Takase, Masayoshi; Dou, Xi; Enkelmann, Volker; Wagner, Manfred; Ding, Ning; Müllen, Klaus
• Journal of publication: Chemistry of Materials
• Year of publication: 2008
• Journal volume: 20
• Journal issue: 9
• Pages of publication: 2872
• a: 10.707 ± 0.0005 Å
• b: 13.5317 ± 0.0005 Å
• c: 16.9215 ± 0.0006 Å
• α: 68.1644 ± 0.0013°
• β: 85.9627 ± 0.0012°
• γ: 84.4285 ± 0.0012°
• Cell volume: 2263.45 ± 0.16 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1547
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0161
• Weighted residual factors for all reflections included in the refinement: 0.0161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1562
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No