Information card for entry 2207271

Structure parameters

• Chemical name: 2-Amino-4-phenylselenazolium bromide monohydrate
• Formula: C9 H11 Br N2 O Se
• Calculated formula: C9 H11 Br N2 O Se
• SMILES: [Br-].[se]1c(N)[nH+]c(c1)c1ccccc1.O
• Title of publication: 2-Amino-4-phenylselenazolium bromide monohydrate
• Authors of publication: Xiu-Rong Hu; You-Chu Zhang; Jian-Ming Gu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3881 - o3882
• a: 11.493 ± 0.007 Å
• b: 9.591 ± 0.005 Å
• c: 10.456 ± 0.004 Å
• α: 90°
• β: 94.211 ± 0.019°
• γ: 90°
• Cell volume: 1149.4 ± 1 ų
• Cell temperature: 296 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes