Information card for entry 4503603

Structure parameters

• Common name: 1-HBr
• Formula: C11 H11 Br N4 O
• Calculated formula: C11 H11 Br N4 O
• SMILES: [Br-].O=C(Nc1c[nH+]ccc1)Nc1cnccc1
• Title of publication: Hydrogen-Bonded Helices for Anion Binding and Separation
• Authors of publication: Custelcean, Radu; Jiang, De-en; Hay, Benjamin P.; Luo, Wensui; Gu, Baohua
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 1909
• a: 11.8359 ± 0.0014 Å
• b: 7.6971 ± 0.0009 Å
• c: 13.3409 ± 0.0016 Å
• α: 90°
• β: 102.711 ± 0.002°
• γ: 90°
• Cell volume: 1185.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No