Information card for entry 4500716

Structure parameters

• Formula: C31 H53 B N6
• Calculated formula: C31 H53 B N6
• SMILES: [B-](C#N)(C#N)(C#N)C#N.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: 8.8995 ± 0.0005 Å
• b: 11.0981 ± 0.0007 Å
• c: 18.0698 ± 0.0011 Å
• α: 95.577 ± 0.001°
• β: 92.752 ± 0.001°
• γ: 108 ± 0.001°
• Cell volume: 1683.57 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No