Information card for entry 2008445

Structure parameters

• Chemical name: 1,2,4-Triazolium Di(methanesulfonyl)amidate
• Formula: C4 H10 N4 O4 S2
• Calculated formula: C4 H10 N4 O4 S2
• SMILES: [N-](S(=O)(=O)C)S(=O)(=O)C.[nH+]1c[nH]cn1
• Title of publication: Polysulfonylamines. CIX. 1,2,4-Triazolium di(methanesulfonyl)amidate
• Authors of publication: Moers, Oliver; Wijaya, Karna; Jones, Peter G.; Blaschette, Armand
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 754 - 756
• a: 7.3239 ± 0.0014 Å
• b: 9.8199 ± 0.0014 Å
• c: 13.738 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 988 ± 0.3 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• 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: 0.0204
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes