Information card for entry 2218365

Structure parameters

• Chemical name: (<i>S</i>)-1-(2-Ammonio-3-methylbutyl)-1,2-dihydropyridin-2-iminium dibromide
• Formula: C10 H19 Br2 N3
• Calculated formula: C10 H19 Br2 N3
• SMILES: [Br-].[Br-].[n+]1(c(N)cccc1)C[C@@H]([NH3+])C(C)C
• Title of publication: (<i>S</i>)-1-(2-Ammonio-3-methylbutyl)-1,2-dihydropyridin-2-iminium dibromide
• Authors of publication: Wang, Yifeng; Zhang, Jixv; Chen, Hui; Luo, Shuping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1025
• a: 5.9311 ± 0.0011 Å
• b: 12.456 ± 0.002 Å
• c: 9.6807 ± 0.0018 Å
• α: 90°
• β: 99.733 ± 0.003°
• γ: 90°
• Cell volume: 704.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes