Information card for entry 2235565

Structure parameters

• Chemical name: Ammonium 4,4-difluoro-1,3,2-dithiazetin-2-ide 1,1,3,3-tetraoxide
• Formula: C H4 F2 N2 O4 S2
• Calculated formula: C H4 F2 N2 O4 S2
• SMILES: S1(=O)([O-])=NS(=O)(=O)C1(F)F.[NH4+]
• Title of publication: Ammonium 4,4-difluoro-1,3,2-dithiazetin-2-ide 1,1,3,3-tetraoxide
• Authors of publication: Finze, Maik; Reiss, Guido J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o1992 - o1993
• a: 11.28642 ± 0.00013 Å
• b: 10.98496 ± 0.00014 Å
• c: 10.58826 ± 0.00012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1312.74 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0194
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes