Information card for entry 2224922

Structure parameters

• Chemical name: 2-Cyanoanilinium perchlorate
• Formula: C7 H7 Cl N2 O4
• Calculated formula: C7 H7 Cl N2 O4
• SMILES: [NH3+]c1c(C#N)cccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: 2-Cyanoanilinium perchlorate
• Authors of publication: Cui, Li-Jing; Chen, Xin-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o467
• a: 11.089 ± 0.002 Å
• b: 7.4561 ± 0.0015 Å
• c: 13.872 ± 0.005 Å
• α: 90°
• β: 128.454 ± 0.018°
• γ: 90°
• Cell volume: 898.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes