Information card for entry 2202184

Structure parameters

• Common name: ammonium thionicotinate hydrate
• Chemical name: ammonium 2-mercaptopyridine-3-carboxylate hydrate
• Formula: C6 H10 N2 O3 S
• Calculated formula: C6 H10 N2 O3 S
• SMILES: S=c1[nH]cccc1C(=O)[O-].[NH4+].O
• Title of publication: Ammonium 2-mercaptopyridine-3-carboxylate hydrate
• Authors of publication: Graham Smith; Dalius S. Sagatys
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o540 - o541
• a: 6.8327 ± 0.0004 Å
• b: 10.8017 ± 0.0012 Å
• c: 12.2436 ± 0.0005 Å
• α: 90°
• β: 100.854 ± 0.005°
• γ: 90°
• Cell volume: 887.47 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.155
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes