Information card for entry 2220054

Structure parameters

• Chemical name: [1-(4-Hydroxyphenyl)-1H-tetrazol-5-ylsulfanyl]acetic acid
• Formula: C9 H8 N4 O3 S
• Calculated formula: C9 H8 N4 O3 S
• SMILES: S(c1n(nnn1)c1ccc(O)cc1)CC(=O)O
• Title of publication: [1-(4-Hydroxyphenyl)-1<i>H</i>-tetrazol-5-ylsulfanyl]acetic acid
• Authors of publication: Zhan, Cai-Hong; Zhang, Shu-Guang; Feng, Yun-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2451
• a: 14.407 ± 0.003 Å
• b: 7.3365 ± 0.0016 Å
• c: 21.107 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2230.9 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes