Information card for entry 4500714

Structure parameters

• Formula: C31 H53 N5
• Calculated formula: C31 H53 N5
• SMILES: n1(c[n+](cc1)CCCCCCCCCCCC)CCCCCCCCCCCC.N#C[C-](C#N)C#N
• Title of publication: Solid-State Structures of Double-Long-Chain Imidazolium Ionic Liquids: Influence of Anion Shape on Cation Geometry and Crystal Packing
• Authors of publication: Wang, Xinjiao; Vogel, Carola S.; Heinemann, Frank W.; Wasserscheid, Peter; Meyer, Karsten
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1974
• a: 7.4686 ± 0.0005 Å
• b: 10.051 ± 0.0007 Å
• c: 21.4603 ± 0.0014 Å
• α: 77.423 ± 0.001°
• β: 87.537 ± 0.002°
• γ: 88.558 ± 0.001°
• Cell volume: 1570.64 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No