Information card for entry 7103777

Structure parameters

• Common name: 1-butyl-3-methylimidazolium bromide
• 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: Crystal polymorphism in 1-butyl-3-methlimidazolium halides: supporting ionic liquid formation by inhibition of crystallisation
• Authors of publication: John D. Holbrey; W. Matthew Reichert; Mark Nieuwenhuyzen; Suzanne Johnson; Kenneth R. Seddon; Robin D. Rogers
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• Journal issue: 14
• Pages of publication: 1636 - 1637
• a: 10.0649 ± 0.0004 Å
• b: 11.8628 ± 0.0005 Å
• c: 8.4306 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1006.6 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No