Information card for entry 7208089

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: 5.402 ± 0.004 Å
• b: 5.067 ± 0.003 Å
• c: 21.751 ± 0.015 Å
• α: 90°
• β: 98.1 ± 0.06°
• γ: 90°
• Cell volume: 589.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 210000 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: 0.1365
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.477
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No