Information card for entry 2104098

Structure parameters

• Common name: 3,4-Dihydroxybenzophenone
• Formula: C13 H10 O3
• Calculated formula: C13 H10 O3
• SMILES: O=C(c1cc(O)c(O)cc1)c1ccccc1
• Title of publication: Conformations of substituted benzophenones
• Authors of publication: Cox, Philip J.; Kechagias, Dimitrios; Kelly, Orla
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: 206 - 216
• a: 24.4619 ± 0.0009 Å
• b: 7.3737 ± 0.0002 Å
• c: 12.3961 ± 0.0004 Å
• α: 90°
• β: 115.019 ± 0.002°
• γ: 90°
• Cell volume: 2026.14 ± 0.12 ų
• Cell temperature: 120 ± 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 significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes