Information card for entry 2011475

Structure parameters

• Common name: [(3-tert-Butyl)-1-(2-picolyl) imidazolium] bromide.H~2~O
• Chemical name: 3-tert-Butyl-1-pyridin-2-ylmethyl-3H-imidazolium bromide-water (1/1)
• Formula: C13 H20 Br N3 O
• Calculated formula: C13 H20 Br N3 O
• SMILES: [Br-].O.n1(c[n+](cc1)Cc1ncccc1)C(C)(C)C
• Title of publication: 3-<i>tert</i>-Butyl-1-(2-pyridylmethyl)-3<i>H</i>-imidazolium bromide hydrate
• Authors of publication: Kleinhenz, Sven; Tulloch, Arran A. D.; Danopoulos, Andreas A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: e476 - e476
• a: 9.7083 ± 0.0019 Å
• b: 13.214 ± 0.003 Å
• c: 11.574 ± 0.002 Å
• α: 90°
• β: 92.11 ± 0.03°
• γ: 90°
• Cell volume: 1483.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes