Information card for entry 7210835

Structure parameters

• Formula: C49 H36 O8
• Calculated formula: C49 H36 O8
• SMILES: C(c1ccc(cc1)c1cc(O)cc(O)c1)(c1ccc(cc1)c1cc(O)cc(O)c1)(c1ccc(cc1)c1cc(O)cc(O)c1)c1ccc(cc1)c1cc(O)cc(O)c1
• Title of publication: Synthesis, topology and energy analysis of crystalline resorcinol-based oligophenylene molecules with various symmetries
• Authors of publication: Chaumont, Clément; Mobian, Pierre; Kyritsakas, Nathalie; Henry, Marc
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 34
• Pages of publication: 6845
• a: 32.8482 ± 0.0013 Å
• b: 7.0555 ± 0.0002 Å
• c: 25.7963 ± 0.0018 Å
• α: 90°
• β: 128.815 ± 0.001°
• γ: 90°
• Cell volume: 4658.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No