Information card for entry 2235157

Structure parameters

• Chemical name: 2-Aminocyclohexan-1-aminium thiocyanate
• Formula: C7 H15 N3 S
• Calculated formula: C7 H15 N3 S
• SMILES: [NH3+][C@H]1CCCC[C@@H]1N.[S-]C#N.[NH3+][C@@H]1CCCC[C@H]1N.[S-]C#N
• Title of publication: 2-Aminocyclohexan-1-aminium thiocyanate
• Authors of publication: Salem, Halima F.; Hasbullah, Siti Aishah; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1732
• a: 8.59 ± 0.003 Å
• b: 12.885 ± 0.005 Å
• c: 17.237 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1907.8 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0535
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes