Information card for entry 2216446

Structure parameters

• Chemical name: Diethylammonium 2,5-dihydroxybenzenesulfonate
• Formula: C10 H17 N O5 S
• Calculated formula: C10 H17 N O5 S
• SMILES: c1(c(ccc(c1)O)O)S(=O)(=O)[O-].CC[NH2+]CC
• Title of publication: Diethylammonium 2,5-dihydroxybenzenesulfonate
• Authors of publication: Harrison, William T. A.; Swamy, M. T.; Yathirajan, H. S.; Ashok, M. A.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4870 - o4870
• a: 8.7006 ± 0.0004 Å
• b: 8.7006 ± 0.0004 Å
• c: 14.0732 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 922.62 ± 0.07 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes