Information card for entry 2212713

Structure parameters

• Chemical name: 1-(4-Iodobutyl)pyrimidin-1-ium iodide
• Formula: C8 H12 I2 N2
• Calculated formula: C8 H12 I2 N2
• SMILES: C(CCC[n+]1cccnc1)I.[I-]
• Title of publication: 1-(4-Iodobutyl)pyrimidin-1-ium iodide
• Authors of publication: Walji, Dhiran; Storey, John M. D.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1222 - o1223
• a: 16.9178 ± 0.0006 Å
• b: 9.1694 ± 0.0003 Å
• c: 7.6303 ± 0.0002 Å
• α: 90°
• β: 97.329 ± 0.002°
• γ: 90°
• Cell volume: 1173.99 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.032
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes