Information card for entry 2218938

Structure parameters

• Chemical name: 3-Cyanoanilinium chloride
• Formula: C7 H7 Cl N2
• Calculated formula: C7 H7 Cl N2
• SMILES: [Cl-].c1([NH3+])cccc(C#N)c1
• Title of publication: 3-Cyanoanilinium chloride
• Authors of publication: Wen, Xiao-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1462
• a: 4.663 ± 0.003 Å
• b: 6.074 ± 0.005 Å
• c: 13.212 ± 0.009 Å
• α: 93.37 ± 0.05°
• β: 96.201 ± 0.019°
• γ: 96.22 ± 0.04°
• Cell volume: 368.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes