Information card for entry 2235356

Structure parameters

• Common name: para-chloroanilinium thiocyanate
• Chemical name: 4-Chloroanilinium thiocyanate
• Formula: C7 H7 Cl N2 S
• Calculated formula: C7 H7 Cl N2 S
• SMILES: Clc1ccc([NH3+])cc1.[S-]C#N
• Title of publication: 4-Chloroanilinium thiocyanate
• Authors of publication: Yusoff, Siti Fairus M.; Halima, F. Salem; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o1988
• a: 7.743 ± 0.002 Å
• b: 7.199 ± 0.002 Å
• c: 31.913 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1778.9 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0446
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes