Information card for entry 4505890

Structure parameters

• Formula: C9 H17 N5
• Calculated formula: C9 H17 N5
• SMILES: n1(c([n+](cc1)C)C)CCCC.N(#N)=[N-]
• 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: 8.723 ± 0.002 Å
• b: 11.689 ± 0.002 Å
• c: 11.205 ± 0.002 Å
• α: 90°
• β: 106.56 ± 0.02°
• γ: 90°
• Cell volume: 1095.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No