Information card for entry 2232317

Structure parameters

• Chemical name: Dicyclohexylammonium thiocyanate
• Formula: C13 H24 N2 S
• Calculated formula: C13 H24 N2 S
• SMILES: [S-]C#N.[NH2+](C1CCCCC1)C1CCCCC1
• Title of publication: Dicyclohexylammonium thiocyanate: monoclinic polymorph
• Authors of publication: Selvakumaran, N.; Karvembu, R.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2843
• a: 8.519 ± 0.0001 Å
• b: 37.9428 ± 0.0005 Å
• c: 8.5578 ± 0.0001 Å
• α: 90°
• β: 93.661 ± 0.001°
• γ: 90°
• Cell volume: 2760.53 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0318
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes