Information card for entry 7202391

Structure parameters

• Formula: C8 H8 O2
• Calculated formula: C8 H8 O2
• SMILES: Cc1c(cccc1)C(=O)O
• Title of publication: The crystal structures of chloro and methyl ortho-benzoic acids and their co-crystal: rationalizing similarities and differences
• Authors of publication: Polito, Marco; D'Oria, Emiliana; Maini, Lucia; Karamertzanis, Panagiotis G.; Grepioni, Fabrizia; Braga, Dario; Price, Sarah L.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 1848
• a: 4.831 ± 0.003 Å
• b: 19.42 ± 0.006 Å
• c: 7.7608 ± 0.0019 Å
• α: 90°
• β: 106.87 ± 0.03°
• γ: 90°
• Cell volume: 696.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1211
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.2296
• Goodness-of-fit parameter for all reflections included in the refinement: 0.622
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No