Information card for entry 2233855

Structure parameters

• Chemical name: Diisopropylammonium thiocyanate
• Formula: C7 H16 N2 S
• Calculated formula: C7 H16 N2 S
• SMILES: [NH2+](C(C)C)C(C)C.[S-]C#N
• Title of publication: Diisopropylammonium thiocyanate
• Authors of publication: Xu, Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o894
• a: 11.785 ± 0.002 Å
• b: 12.716 ± 0.003 Å
• c: 13.288 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1991.3 ± 0.7 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: 0.0576
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes