Information card for entry 2231843

Structure parameters

• Chemical name: 1-Heptyl-1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]undecan-1-ium iodide
• Formula: C14 H29 I N4
• Calculated formula: C14 H29 I N4
• SMILES: C1[N+]2(CN3CN(C2)CN1CC3)CCCCCCC.[I-]
• Title of publication: 1-Heptyl-1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]undecan-1-ium iodide
• Authors of publication: Rivera, Augusto; Sadat-Bernal, John; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2629
• a: 8.8325 ± 0.0002 Å
• b: 15.3276 ± 0.0003 Å
• c: 12.4792 ± 0.0002 Å
• α: 90°
• β: 100.072 ± 0.002°
• γ: 90°
• Cell volume: 1663.41 ± 0.06 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.61
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes