Information card for entry 7232478

Structure parameters

• Formula: C6 H7 N O4
• Calculated formula: C6 H7 N O4
• Title of publication: Tautomer selection through solvate formation: the case of 5-hydroxynicotinic acid
• Authors of publication: Joseph, Abhinav; Rodrigues Alves, Joana S.; Bernardes, Carlos E. S.; Piedade, M. Fátima M.; Minas da Piedade, Manuel E.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 13
• Pages of publication: 2220
• a: 4.5039 ± 0.0001 Å
• b: 16.389 ± 0.0006 Å
• c: 8.8561 ± 0.0003 Å
• α: 90°
• β: 91.271 ± 0.002°
• γ: 90°
• Cell volume: 653.55 ± 0.04 ų
• Cell temperature: 167 ± 2 K
• Ambient diffraction temperature: 167 ± 2 K
• Number of distinct elements: 4
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No