Information card for entry 4505891

Structure parameters

• Formula: C10 H17 N3 S
• Calculated formula: C10 H17 N3 S
• SMILES: [S-]C#N.n1(c([n+](cc1)C)C)CCCC
• Title of publication: Conformational Flexibility and Cation‒Anion Interactions in 1-Butyl-2,3-dimethylimidazolium Salts
• Authors of publication: Laus, Gerhard; Bentivoglio, Gino; Kahlenberg, Volker; Wurst, Klaus; Nauer, Gerhard; Schottenberger, Herwig; Tanaka, Masato; Siehl, Hans-Ullrich
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1838
• a: 10.5732 ± 0.0011 Å
• b: 13.739 ± 0.002 Å
• c: 16.5878 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2409.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No