Information card for entry 2003675

Structure parameters

• Common name: Urotropin-3-Diiod
• Chemical name: 1,3,5,7-Tetraazatricyclo[3.3.1.1^3,7^]decan-3-Diiod
• Formula: C6 H12 I6 N4
• Calculated formula: C6 H12 I6 N4
• SMILES: C1N2CN3CN1CN(C2)C3.II.II.II
• Title of publication: Urotropin-3-Diiod, Ur.3I~2~
• Authors of publication: Tebbe, K.-F.; Nagel, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1388 - 1390
• a: 9.841 ± 0.002 Å
• b: 9.841 Å
• c: 9.841 Å
• α: 81.33 ± 0.02°
• β: 81.33°
• γ: 81.33°
• Cell volume: 923.37 ± 0.19 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :R
• Hall space group symbol: P 3* -2n
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for all reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.069
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.083
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No