Information card for entry 1544217

Structure parameters

• Chemical name: (<i>E</i>)-2-[(2,3-Dibromoallyl)sulfanyl]-1-methyl-1<i>H</i>-imidazol-3-ium bromide
• Formula: C7 H9 Br3 N2 S
• Calculated formula: C7 H9 Br3 N2 S
• SMILES: Br/C=C(/Br)CSc1[nH+]ccn1C.[Br-]
• Title of publication: (<i>E</i>)-2-[(2,3-Dibromoallyl)sulfanyl]-1-methyl-1<i>H</i>-imidazol-3-ium bromide
• Authors of publication: Oberparleiter, Stefan; Laus, Gerhard; Wurst, Klaus; Schottenberger, Herwig
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 9
• Pages of publication: x161499
• a: 7.2101 ± 0.0003 Å
• b: 8.2105 ± 0.0003 Å
• c: 20.5363 ± 0.0008 Å
• α: 90°
• β: 90.619 ± 0.001°
• γ: 90°
• Cell volume: 1215.65 ± 0.08 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes