Information card for entry 7210841

Structure parameters

• Formula: C12 H14 O6
• Calculated formula: C12 H14 O6
• SMILES: c1(cc(O)cc(c1)O)c1cc(cc(c1)O)O.O.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: 4.97 ± 0.0002 Å
• b: 7.437 ± 0.0003 Å
• c: 7.9748 ± 0.0004 Å
• α: 85.355 ± 0.002°
• β: 82.615 ± 0.002°
• γ: 75.241 ± 0.002°
• Cell volume: 282.32 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0511
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No