Information card for entry 2221041

Structure parameters

• Chemical name: 5-(2,6-Dimethoxyphenoxy)-2-methylsulfanylmethyl-2<i>H</i>-tetrazole
• Formula: C11 H14 N4 O3 S
• Calculated formula: C11 H14 N4 O3 S
• SMILES: c1(c(cccc1OC)OC)Oc1nn(CSC)nn1
• Title of publication: 5-(2,6-Dimethoxyphenoxy)-2-methylsulfanylmethyl-2<i>H</i>-tetrazole
• Authors of publication: Noroozi Pesyan, Nader; Omidkhah, Negar; Maghsoodi, Mina; Patrick, Brian O
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o655
• a: 12.1795 ± 0.0005 Å
• b: 11.0809 ± 0.0004 Å
• c: 9.9026 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1336.45 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes