Information card for entry 4504842

Structure parameters

• Chemical name: 1-butyl-3-methylimidazolium bromide
• Formula: C8 H15 Br N2
• Calculated formula: C8 H15 Br N2
• SMILES: [Br-].n1(c[n+](cc1)C)CCCC
• Title of publication: Cocrystal of an Ionic Liquid with Organic Molecules as a Mimic of Ionic Liquid Solution
• Authors of publication: Golovanov, Denis G.; Lyssenko, Konstantin A.; Antipin, Mikhail Yu.; Vygodskii, Yakov S.; Lozinskaya, Elena I.; Shaplov, Alexander S.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 337
• a: 10.034 ± 0.004 Å
• b: 11.784 ± 0.004 Å
• c: 8.386 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 991.6 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No