Information card for entry 2238995

Structure parameters

• Chemical name: 1-[2-(Dimethylazaniumyl)ethyl]-1<i>H</i>-1,2,3,4-tetrazole-5-thiolate
• Formula: C5 H11 N5 S
• Calculated formula: C5 H11 N5 S
• SMILES: [S-]c1n(nnn1)CC[NH+](C)C
• Title of publication: 1-[2-(Dimethylazaniumyl)ethyl]-1<i>H</i>-1,2,3,4-tetrazole-5-thiolate
• Authors of publication: Tagore, Sadasivam Sharmila; Krishna, Sivaraman; Gomathi, Sundaramoorthy; Sethuraman, Velusamy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o224
• a: 7.1021 ± 0.0001 Å
• b: 11.2476 ± 0.0002 Å
• c: 10.7045 ± 0.0002 Å
• α: 90°
• β: 102.479 ± 0.001°
• γ: 90°
• Cell volume: 834.89 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes