Information card for entry 7210840

Structure parameters

• Formula: C57 H52 O8
• Calculated formula: C57 H52 O8
• SMILES: C(c1ccc(cc1)c1cc(cc(OC)c1)OC)(c1ccc(cc1)c1cc(OC)cc(OC)c1)(c1ccc(cc1)c1cc(OC)cc(OC)c1)c1ccc(cc1)c1cc(OC)cc(OC)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: 27.539 ± 0.002 Å
• b: 7.4754 ± 0.0004 Å
• c: 25.6914 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5289 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1466
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No