Information card for entry 7710731

Structure parameters

• Common name: 1,3,5-triaminotetrazolium tosylate
• Chemical name: 1,3,5-triaminotetrazolium tosylate
• Formula: C8 H13 N7 O3 S
• Calculated formula: C8 H13 N7 O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.n1(n[n+](nc1N)N)N
• Title of publication: Chemistry of 2,5-diaminotetrazole.
• Authors of publication: Bauer, Josh; Benz, Maximilian; Klapötke, Thomas M; Stierstorfer, Jörg
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• a: 9.3104 ± 0.0005 Å
• b: 13.9097 ± 0.0009 Å
• c: 9.8692 ± 0.0006 Å
• α: 90°
• β: 91.84 ± 0.005°
• γ: 90°
• Cell volume: 1277.45 ± 0.13 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No