Information card for entry 2016214

Structure parameters

• Chemical name: 5-(5-Nitropyridin-2-yldithio)-1-phenyl-1H-tetrazole
• Formula: C12 H8 N6 O2 S2
• Calculated formula: C12 H8 N6 O2 S2
• SMILES: S(Sc1ncc(N(=O)=O)cc1)c1n(nnn1)c1ccccc1
• Title of publication: 5-(5-Nitropyridin-2-yldithio)-1-phenyl-1<i>H</i>-tetrazole
• Authors of publication: Brito, Iván; Mundaca, Aldo; Cárdenas, Alejandro; López-Rodríguez, Matías
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o606 - o608
• a: 7.4161 ± 0.0002 Å
• b: 21.674 ± 0.0006 Å
• c: 9.0312 ± 0.0003 Å
• α: 90°
• β: 108.233 ± 0.006°
• γ: 90°
• Cell volume: 1378.76 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes