Information card for entry 2229488

Structure parameters

• Chemical name: 5,7,7,12,14,14-Hexamethyl-4,8-diaza-1,11-diazoniocyclotetradeca-4,11-diene diiodide dihydrate
• Formula: C16 H38 I2 N4 O2
• Calculated formula: C16 H38 I2 N4 O2
• SMILES: C1CN=C(CC(C)(C)[NH2+]CCN=C(CC([NH2+]1)(C)C)C)C.[I-].O.[I-].O
• Title of publication: 5,7,7,12,14,14-Hexamethyl-4,8-diaza-1,11-diazoniocyclotetradeca-4,11-diene diiodide dihydrate
• Authors of publication: Kennedy, Alan R.; Lutta, Samwel T.; Morrison, Catriona A.; Okoth, Maurice O.; Orang'o, Daniel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o682 - o683
• a: 8.4098 ± 0.0003 Å
• b: 8.7252 ± 0.0002 Å
• c: 8.7724 ± 0.0003 Å
• α: 74.673 ± 0.002°
• β: 66.267 ± 0.001°
• γ: 75.809 ± 0.002°
• Cell volume: 561.24 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0203
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections included in the refinement: 0.0464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes