Information card for entry 2217529

Structure parameters

• Common name: Dicyclohexylammonium thiocyanate
• Chemical name: Dicyclohexylammonium thiocyanate
• Formula: C13 H24 N2 S
• Calculated formula: C13 H24 N2 S
• SMILES: [NH2+](C1CCCCC1)C1CCCCC1.N#C[S-]
• Title of publication: Dicyclohexylammonium thiocyanate
• Authors of publication: Khawar Rauf, M.; Ebihara, Masahiro; Imtiaz-ud-Din; Badshah, Amin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o366 - o366
• a: 8.781 ± 0.002 Å
• b: 16.479 ± 0.004 Å
• c: 19.026 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2753.1 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes