Information card for entry 7210837

Structure parameters

• Formula: C30 H32 O9
• Calculated formula: C30 H32 O9
• SMILES: c1c(O)cc(cc1O)c1cc(cc(c1)c1cc(O)cc(O)c1)c1cc(O)cc(O)c1.CC(=O)C.CC(=O)C.O
• 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: 12.0986 ± 0.0004 Å
• b: 20.2849 ± 0.0005 Å
• c: 11.2091 ± 0.0003 Å
• α: 90°
• β: 98.449 ± 0.001°
• γ: 90°
• Cell volume: 2721.07 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No