Information card for entry 2204788

Structure parameters

• Common name: Urotropinium perchlorate
• Chemical name: 3,5,7-Triaza-1-azoniatricyclo[3.3.1.1^3,7^]decane perchlorate
• Formula: C6 H13 Cl N4 O4
• Calculated formula: C6 H13 Cl N4 O4
• SMILES: Cl(=O)(=O)(=O)[O-].[NH+]12CN3CN(C1)CN(C3)C2
• Title of publication: 3,5,7-Triaza-1-azoniatricyclo[3.3.1.1^3,7^]decane perchlorate
• Authors of publication: Kruszynski, Rafal; Trzesowska, Agata
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2347 - o2349
• a: 9.2662 ± 0.0019 Å
• b: 9.6794 ± 0.0016 Å
• c: 10.854 ± 0.002 Å
• α: 90°
• β: 90.061 ± 0.017°
• γ: 90°
• Cell volume: 973.5 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 1 K
• Number of distinct elements: 5
• 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: 0.0818
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1932
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No