Information card for entry 2203827

Structure parameters

• Chemical name: Bis(diisopropylammonium) sulfate
• Formula: C12 H32 N2 O4 S
• Calculated formula: C12 H32 N2 O4 S
• SMILES: S(=O)(=O)([O-])[O-].[NH2+](C(C)C)C(C)C.[NH2+](C(C)C)C(C)C
• Title of publication: Bis(diisopropylammonium) sulfate
• Authors of publication: Guido J. Reiß; Judith S. Engel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o985 - o987
• a: 8.7869 ± 0.0008 Å
• b: 8.8329 ± 0.0008 Å
• c: 22.095 ± 0.002 Å
• α: 90°
• β: 95.21 ± 0.01°
• γ: 90°
• Cell volume: 1707.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0821
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes