Information card for entry 4500712

Structure parameters

• Formula: C27 H53 I5 N2
• Calculated formula: C27 H53 I5 N2
• SMILES: [I-]([I]I)[I]I.n1(c[n+](cc1)CCCCCCCCCCCC)CCCCCCCCCCCC
• 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: 5.2631 ± 0.0004 Å
• b: 41.705 ± 0.005 Å
• c: 33.069 ± 0.004 Å
• α: 90°
• β: 92.528 ± 0.009°
• γ: 90°
• Cell volume: 7251.5 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0868
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No