Information card for entry 2226197

Structure parameters

• Chemical name: 4-(Cyanomethyl)anilinium chloride
• Formula: C8 H9 Cl N2
• Calculated formula: C8 H9 Cl N2
• SMILES: c1(ccc(cc1)CC#N)[NH3+].[Cl-]
• Title of publication: 4-(Cyanomethyl)anilinium chloride
• Authors of publication: Lin, Jin-rui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1403
• a: 5.4348 ± 0.0012 Å
• b: 8.563 ± 0.0018 Å
• c: 18 ± 0.004 Å
• α: 90°
• β: 93.734 ± 0.016°
• γ: 90°
• Cell volume: 835.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes