Information card for entry 2234660

Structure parameters

• Chemical name: 5,5,7,12,14,14-Hexamethyl-1,8-diaza-4,11-diazoniacyclotetradeca-4,11-diene dichloride trihydrate
• Formula: C16 H40 Cl2 N4 O3
• Calculated formula: C16 H40 Cl2 N4 O3
• SMILES: C1N=C(CC(C)(C)[NH2+]CCN=C(CC(C)(C)[NH2+]C1)C)C.[Cl-].[Cl-].O.O.O
• Title of publication: 5,5,7,12,14,14-Hexamethyl-1,8-diaza-4,11-diazoniacyclotetradeca-4,11-diene dichloride trihydrate
• Authors of publication: Ismail, Wafiuddin; Yamin, Bohari M.; Daran, Jean-Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1476 - o1477
• a: 8.576 ± 0.004 Å
• b: 10.735 ± 0.004 Å
• c: 13.438 ± 0.006 Å
• α: 73.752 ± 0.009°
• β: 86.085 ± 0.009°
• γ: 71.886 ± 0.008°
• Cell volume: 1128.6 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.082
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes