Information card for entry 2204990

Structure parameters

• Chemical name: 1-(6-Bromopyridin-2-yl)-3-methyl-3H-imidzol-1-ium bromide monoydrate
• Formula: C9 H11 Br2 N3 O
• Calculated formula: C9 H11 Br2 N3 O
• SMILES: Brc1cccc([n+]2cn(cc2)C)n1.[Br-].O
• Title of publication: 1-(6-Bromopyridin-2-yl)-3-methyl-3<i>H</i>-imidazol-1-ium bromide monohydrate
• Authors of publication: Cheng, Bi Yun; Zeng, Jing Yao; Chiu, Pei Ling; Lee, Hon Man
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o509 - o510
• a: 7.1233 ± 0.0003 Å
• b: 17.3399 ± 0.0007 Å
• c: 9.5533 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1180 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes