Information card for entry 1542507

Structure parameters

• Chemical name: 6<i>H</i>-Dipyrido[1,2-<i>a</i>:2',1'-<i>d</i>][1,3,5]triazin-5-ium bromide monohydrate
• Formula: C11 H12 Br N3 O
• Calculated formula: C11 H12 Br N3 O
• SMILES: [Br-].c1cccc2N=c3ccccn3C[n+]12.O
• Title of publication: 6<i>H</i>-Dipyrido[1,2-<i>a</i>:2',1'-<i>d</i>][1,3,5]triazin-5-ium bromide monohydrate
• Authors of publication: Jiang, Xian-Wu; Zhang, Heng-Qiang; Sun, Zhuo-Dong; Shan, Yong-Kui
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 2
• Pages of publication: x160180
• a: 5.4965 ± 0.0005 Å
• b: 11.9528 ± 0.001 Å
• c: 17.7702 ± 0.0018 Å
• α: 90°
• β: 95.354 ± 0.003°
• γ: 90°
• Cell volume: 1162.38 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes