Information card for entry 2209798

Structure parameters

• Chemical name: Nicotinium nitrate monohydrate
• Formula: C6 H8 N2 O6
• Calculated formula: C6 H8 N2 O6
• SMILES: OC(=O)c1c[nH+]ccc1.N(=O)(=O)[O-].O
• Title of publication: Nicotinium nitrate monohydrate
• Authors of publication: Samuel Robinson Jebas; Thailampillai Balasubramanian; Mark E. Light
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3481 - o3482
• a: 6.6539 ± 0.0007 Å
• b: 12.3682 ± 0.0015 Å
• c: 10.1814 ± 0.0015 Å
• α: 90°
• β: 100.967 ± 0.007°
• γ: 90°
• Cell volume: 822.59 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes