Information card for entry 2231533

Structure parameters

• Chemical name: 1-Phenyl-5-{[2-(trimethylsilyl)ethyl]sulfonyl}-1<i>H</i>-tetrazole
• Formula: C12 H18 N4 O2 S Si
• Calculated formula: C12 H18 N4 O2 S Si
• SMILES: [Si](C)(C)(C)CCS(=O)(=O)c1nnnn1c1ccccc1
• Title of publication: 1-Phenyl-5-{[2-(trimethylsilyl)ethyl]sulfonyl}-1<i>H</i>-tetrazole
• Authors of publication: Tymann, David; Nelson, Björn; Strohmann, Carsten; Preut, Hans; Hiersemann, Martin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2369
• a: 11.3126 ± 0.0004 Å
• b: 13.2707 ± 0.0004 Å
• c: 10.8277 ± 0.0004 Å
• α: 90°
• β: 106.902 ± 0.004°
• γ: 90°
• Cell volume: 1555.3 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0313
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes