Information card for entry 2022076

Structure parameters

• Formula: C7 H6 O3
• Calculated formula: C7 H6 O3
• SMILES: OC(=O)c1ccccc1O
• Title of publication: TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
• Authors of publication: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• a: 4.8818 ± 0.0002 Å
• b: 11.2009 ± 0.0005 Å
• c: 11.2335 ± 0.0005 Å
• α: 90°
• β: 92.621 ± 0.002°
• γ: 90°
• Cell volume: 613.61 ± 0.05 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• 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: 0.0279
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No