Information card for entry 2217576

Structure parameters

• Chemical name: 1-Methyl-1-azonia-3,5-diaza-7-phosphatricyclo[3.3.1.1]decane 7-oxide triiodide
• Formula: C7 H15 Cu0 I3 N3 O P
• Calculated formula: C7 H15 I3 N3 O P
• SMILES: C1N2CN3CP1(=O)C[N+](C)(C3)C2.[I-](I)I
• Title of publication: 1-Methyl-1-azonia-3,5-diaza-7-phosphatricyclo[3.3.1.1]decane 7-oxide triiodide
• Authors of publication: Kirillov, Alexander M.; Smoleński, Piotr; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o496 - o497
• a: 7.157 ± 0.0008 Å
• b: 8.2257 ± 0.0008 Å
• c: 25.903 ± 0.003 Å
• α: 90°
• β: 92.472 ± 0.007°
• γ: 90°
• Cell volume: 1523.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes