Information card for entry 2240347

Structure parameters

• Chemical name: Cyclohexylammonium thiocyanate
• Formula: C7 H14 N2 S
• Calculated formula: C7 H14 N2 S
• SMILES: [S-]C#N.[NH3+]C1CCCCC1
• Title of publication: Crystal structure of cyclohexylammonium thiocyanate
• Authors of publication: Bagabas, Abdulaziz A.; Alhoshan, Sultan B.; Ghabbour, Hazem A.; Chidan Kumar, C. S.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: o62 - o63
• a: 23.4036 ± 0.0006 Å
• b: 23.4036 ± 0.0006 Å
• c: 8.3373 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3954.77 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes