Information card for entry 4500469

Structure parameters

• Formula: C6 H6 N O3.5
• Calculated formula: C6 H6 N O3.5
• SMILES: O.C1(=CNC=CC1=O)C(=O)O
• Title of publication: A Robust yet Metastable New Hemihydrate of 4-Hydroxynicotinic Acid
• Authors of publication: Matias, Elisa P.; Bernardes, Carlos E. S.; Piedade, M. Fátima M.; Minas da Piedade, Manuel E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 2803
• a: 7.227 ± 0.003 Å
• b: 23.701 ± 0.011 Å
• c: 3.6999 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 633.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No