Information card for entry 7210838

Structure parameters

• Formula: C22 H22 O4
• Calculated formula: C22 H22 O4
• SMILES: c1(cc(cc(c1)OC)OC)c1ccc(c2cc(cc(c2)OC)OC)cc1
• 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: 13.0066 ± 0.0005 Å
• b: 8.3251 ± 0.0003 Å
• c: 8.5054 ± 0.0003 Å
• α: 90°
• β: 106.143 ± 0.002°
• γ: 90°
• Cell volume: 884.66 ± 0.06 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: 0.0607
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No