Information card for entry 7208091

Structure parameters

• Common name: benzioc acid
• Formula: C7 H6 O2
• Calculated formula: C7 H6 O2
• Title of publication: Pressure effects on H-ordering in hydrogen bonds and interactions in benzoic acid
• Authors of publication: Cai, Weizhao; Katrusiak, Andrzej
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 4420
• a: 5.1578 ± 0.0011 Å
• b: 4.9334 ± 0.0011 Å
• c: 21.302 ± 0.015 Å
• α: 90°
• β: 99.82 ± 0.06°
• γ: 90°
• Cell volume: 534.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 1480000 kPa
• 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: 0.0886
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.353
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No