Information card for entry 2223328

Structure parameters

• Chemical name: 3-Cyanoanilinium nitrate
• Formula: C7 H7 N3 O3
• Calculated formula: C7 H7 N3 O3
• SMILES: N#Cc1cc([NH3+])ccc1.O=N(=O)[O-]
• Title of publication: 3-Cyanoanilinium nitrate
• Authors of publication: Wang, Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2395
• a: 10.21 ± 0.002 Å
• b: 10.812 ± 0.002 Å
• c: 15.398 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1699.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes