Information card for entry 2209389

Structure parameters

• Chemical name: Bis[(2,6-diisopropylphenyl)ammonium] ethane-1,2-disulfonate dihydrate
• Formula: C26 H48 N2 O8 S2
• Calculated formula: C26 H48 N2 O8 S2
• SMILES: CC(C)c1c(c(ccc1)C(C)C)[NH3+].O.O=S(=O)([O-])CCS(=O)(=O)[O-].CC(C)c1c(c(ccc1)C(C)C)[NH3+].O
• Title of publication: Bis[(2,6-diisopropylphenyl)ammonium] ethane-1,2-disulfonate dihydrate
• Authors of publication: Samas, Brian; Macikenas, Dainius
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2809 - o2810
• a: 6.0827 ± 0.0019 Å
• b: 9.422 ± 0.003 Å
• c: 13.909 ± 0.005 Å
• α: 81.476 ± 0.005°
• β: 89.7 ± 0.005°
• γ: 86.211 ± 0.005°
• Cell volume: 786.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes