Information card for entry 2221875

Structure parameters

• Chemical name: 1-(3-Ammoniomethyl-2,4,6-trimethylbenzyl)-3-(2,4,6-trimethylphenyl)imidazol- 1-ium dibromide monohydrate
• Formula: C25 H37 Br2 N3 O
• Calculated formula: C25 H37 Br2 N3 O
• SMILES: [Br-].[Br-].O.[NH+](Cc1c(c(c(cc1C)C)Cn1c[n+](cc1)c1c(cc(cc1C)C)C)C)(C)C
• Title of publication: 1-(3-Ammoniomethyl-2,4,6-trimethylbenzyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium dibromide monohydrate
• Authors of publication: Zhang, Chao; Ren, Yong; Luo, Mei-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1023 - o1024
• a: 10.594 ± 0.004 Å
• b: 10.8 ± 0.003 Å
• c: 13.193 ± 0.004 Å
• α: 66.48 ± 0.04°
• β: 70.26 ± 0.04°
• γ: 80.58 ± 0.03°
• Cell volume: 1302 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes