Information card for entry 4503604

Structure parameters

• Formula: C11 H11 I N4 O
• Calculated formula: C11 H11 I N4 O
• SMILES: [I-].O=C(Nc1cnccc1)Nc1c[nH+]ccc1
• 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: 12.1613 ± 0.0006 Å
• b: 7.7888 ± 0.0004 Å
• c: 13.5764 ± 0.0006 Å
• α: 90°
• β: 102.682 ± 0.001°
• γ: 90°
• Cell volume: 1254.61 ± 0.11 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: 0.0226
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No