Information card for entry 2241391

Structure parameters

• Chemical name: 1-Methyl-2-(prop-2-en-1-ylsulfanyl)-1<i>H</i>-imidazol-3-ium bromide
• Formula: C7 H11 Br N2 S
• Calculated formula: C7 H11 Br N2 S
• SMILES: [Br-].[nH]1cc[n+](c1SCC=C)C
• Title of publication: Crystal structure of a methimazole-based ionic liquid
• Authors of publication: Gaitor, Jamie C.; Zayas, Manuel Sanchez; Myrthil, Darrel J.; White, Frankie; Hendrich, Jeffrey M.; Sykora, Richard E.; O'Brien, Richard A.; Reilly, John T.; Mirjafari, Arsalan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1008 - o1009
• a: 10.8692 ± 0.0007 Å
• b: 7.4103 ± 0.0005 Å
• c: 12.8551 ± 0.0009 Å
• α: 90°
• β: 104.006 ± 0.007°
• γ: 90°
• Cell volume: 1004.62 ± 0.12 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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: 0.0392
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes