Information card for entry 1569628

Structure parameters

• Formula: C6 H6 Cl N O3
• Calculated formula: C6 H6 Cl N O3
• Title of publication: pH-Dependent Crystallization of 2-, 4-, 5-, and 6-Hydroxynicotinic Acids in Aqueous Media
• Authors of publication: Johnson, Aidan V.; Piedade, M. Fátima M.; Esteves, Catarina V.
• Journal of publication: Crystals
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1062
• a: 12.648 ± 0.003 Å
• b: 13.634 ± 0.003 Å
• c: 8.574 ± 0.002 Å
• α: 90°
• β: 97.801 ± 0.008°
• γ: 90°
• Cell volume: 1464.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1619
• Residual factor for significantly intense reflections: 0.1045
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No