Information card for entry 1551760

Structure parameters

• Chemical name: 1-butyl-4,5-dibromo-3-methylimidazolium iodide
• Formula: C8 H13 Br2 I N2
• Calculated formula: C8 H13 Br2 I N2
• SMILES: [I-].Brc1c(Br)n(CCCC)c[n+]1C
• Title of publication: Zigzag Sheet Crystal Packing in a Halogen-bonding Imidazolium Salt: 1-Butyl-4,5-dibromo-3-methylimidazolium Iodide
• Authors of publication: MUKAI, Tomohiro; NISHIKAWA, Keiko
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2010
• Journal volume: 26
• Pages of publication: 31
• a: 7.8471 ± 0.0006 Å
• b: 14.8581 ± 0.0011 Å
• c: 10.9176 ± 0.0008 Å
• α: 90°
• β: 98.595 ± 0.001°
• γ: 90°
• Cell volume: 1258.62 ± 0.16 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.0332
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No