Information card for entry 4500711

Structure parameters

• Formula: C27 H53 I3 N2
• Calculated formula: C27 H53 I3 N2
• SMILES: c1n(cc[n+]1CCCCCCCCCCCC)CCCCCCCCCCCC.[I-](I)I
• 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: 45.831 ± 0.003 Å
• b: 9.6888 ± 0.0006 Å
• c: 7.355 ± 0.0005 Å
• α: 90°
• β: 99.224 ± 0.005°
• γ: 90°
• Cell volume: 3223.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0136
• Residual factor for significantly intense reflections: 0.0122
• Weighted residual factors for significantly intense reflections: 0.031
• Weighted residual factors for all reflections included in the refinement: 0.0315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No