Information card for entry 2312691

Structure parameters

• Chemical name: 2-[Dihydroxy(oxo)sulfanyliumyl]ethanaminium bis[hexafluoridoarsenate(V)]
• Formula: C2 H9 As2 F12 N O3 S
• Calculated formula: C2 H9 As2 F12 N O3 S
• Title of publication: Diprotonation of taurine: 2-[dihydroxy(oxo)sulfanyliumyl]ethanaminium bis[hexafluoroarsenate(V)].
• Authors of publication: Bockmair, Valentin; Klöck, Andreas; Hollenwäger, Dirk; Kornath, Andreas J.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 12
• a: 9.711 ± 0.0005 Å
• b: 9.7629 ± 0.0004 Å
• c: 13.5461 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1284.27 ± 0.1 ų
• Cell temperature: 112 ± 2 K
• Ambient diffraction temperature: 112 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No