Information card for entry 2212112

Structure parameters

• Chemical name: Potassium 2-(1H-tetrazol-1-yl)ethanesulfonate
• Formula: C3 H5 K N4 O3 S
• Calculated formula: C3 H5 K N4 O3 S
• SMILES: [K+].S(=O)(=O)([O-])CCn1nnnc1
• Title of publication: Potassium 2-(1<i>H</i>-tetrazol-1-yl)ethanesulfonate
• Authors of publication: Lyakhov, Alexander S.; Grigoriev, Yuri V.; Ivashkevich, Ludmila S.; Gaponik, Pavel N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m495 - m497
• a: 10.328 ± 0.003 Å
• b: 9.593 ± 0.003 Å
• c: 8.48 ± 0.002 Å
• α: 90°
• β: 110.08 ± 0.02°
• γ: 90°
• Cell volume: 789.1 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes