Information card for entry 7202389

Structure parameters

• Formula: C7 H5 Cl O2
• Calculated formula: C7 H5 Cl O2
• SMILES: Clc1c(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: 14.6382 ± 0.0016 Å
• b: 3.8142 ± 0.0006 Å
• c: 23.812 ± 0.003 Å
• α: 90°
• β: 101.146 ± 0.011°
• γ: 90°
• Cell volume: 1304.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No