Information card for entry 2236074

Structure parameters

• Chemical name: (2<i>S</i>,7<i>S</i>)-10-Ethyl-1,8,10,12- tetraazatetracyclo[8.3.1.1^8,12^.0^2,7^]pentadecan-10-ium iodide
• Formula: C13 H25 I N4
• Calculated formula: C13 H25 I N4
• SMILES: [I-].[C@@H]12N3C[N+]4(CN([C@H]1CCCC2)CN(C3)C4)CC
• Title of publication: (2<i>S</i>,7<i>S</i>)-10-Ethyl-1,8,10,12-tetraazatetracyclo[8.3.1.1^8,12^.0^2,7^]pentadecan-10-ium iodide
• Authors of publication: Rivera, Augusto; Osorio, Héctor Jairo; Sadat-Bernal, John; Eigner, Václav; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o3041 - o3042
• a: 10.2227 ± 0.0005 Å
• b: 12.0375 ± 0.0006 Å
• c: 12.0941 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1488.25 ± 0.13 ų
• Cell temperature: 120.05 ± 0.1 K
• Ambient diffraction temperature: 120.05 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.018
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes