Information card for entry 2238028

Structure parameters

• Chemical name: 2-({1-[2-(Methylsulfanyl)phenyl]-1<i>H</i>-tetrazol-5-yl}sulfanyl)acetic acid
• Formula: C10 H10 N4 O2 S2
• Calculated formula: C10 H10 N4 O2 S2
• SMILES: CSc1ccccc1n1nnnc1SCC(=O)O
• Title of publication: 2-({1-[2-(Methylsulfanyl)phenyl]-1<i>H</i>-tetrazol-5-yl}sulfanyl)acetic acid
• Authors of publication: Mafud, Ana C.; Mascarenhas, Yvonne P.; Nascimento, Alessandro S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o759
• a: 7.15 ± 0.0003 Å
• b: 8.377 ± 0.0003 Å
• c: 11.089 ± 0.0005 Å
• α: 74.748 ± 0.0014°
• β: 79.309 ± 0.0014°
• γ: 86.286 ± 0.003°
• Cell volume: 629.58 ± 0.05 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes