Information card for entry 1543575

Structure parameters

• Chemical name: 5,7,7,12,14,14-Hexamethyl-4,11-diaza-1,8-diazoniacyclotetradeca-4,11-diene bis(methanesulfonate)
• Formula: C18 H40 N4 O6 S2
• Calculated formula: C18 H40 N4 O6 S2
• SMILES: S(=O)(=O)([O-])C.S(=O)(=O)([O-])C.[NH2+]1CCN=C(C)CC([NH2+]CCN=C(C)CC1(C)C)(C)C
• Title of publication: 5,7,7,12,14,14-Hexamethyl-4,11-diaza-1,8-diazoniacyclotetradeca-4,11-diene bis(methanesulfonate)
• Authors of publication: Spendel, Katherine; Nazarenko, Alexander Y.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 6
• Pages of publication: x161033
• a: 9.7931 ± 0.0012 Å
• b: 8.6816 ± 0.0011 Å
• c: 14.1098 ± 0.0017 Å
• α: 90°
• β: 94.003 ± 0.004°
• γ: 90°
• Cell volume: 1196.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 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: 0.0627
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes