Information card for entry 7202390

Structure parameters

• Formula: C15 H13 Cl O4
• Calculated formula: C15 H13 Cl O4
• 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: 3.8267 ± 0.0003 Å
• b: 23.26 ± 0.002 Å
• c: 7.6502 ± 0.0001 Å
• α: 90°
• β: 104.372 ± 0.007°
• γ: 90°
• Cell volume: 659.63 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No