Information card for entry 2218104

Structure parameters

• Chemical name: 1,3-Diprop-2-ynyl-1<i>H</i>-imidazol-3-ium bromide
• Formula: C9 H9 Br N2
• Calculated formula: C9 H9 Br N2
• SMILES: [Br-].n1(c[n+](cc1)CC#C)CC#C
• Title of publication: 1,3-Diprop-2-ynyl-1<i>H</i>-imidazol-3-ium bromide
• Authors of publication: Li, Hui; Jin, Lin-Yu; Tao, Ruo-Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o900
• a: 8.3439 ± 0.0008 Å
• b: 12.1069 ± 0.0011 Å
• c: 10.0413 ± 0.0009 Å
• α: 90°
• β: 112.263 ± 0.002°
• γ: 90°
• Cell volume: 938.74 ± 0.15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0201
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes