Information card for entry 4503609

Structure parameters

• Formula: C11 H11 Br0.18 I0.82 N4 O
• Calculated formula: C11 H11 Br0.175 I0.825 N4 O
• 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: 12.1261 ± 0.0005 Å
• b: 7.7747 ± 0.0003 Å
• c: 13.5613 ± 0.0006 Å
• α: 90°
• β: 102.721 ± 0.001°
• γ: 90°
• Cell volume: 1247.13 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0206
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No