Information card for entry 2208240

Structure parameters

• Chemical name: 5-Mesylmethoxy-1-(4-nitrophenyl)tetrazole
• Formula: C9 H9 N5 O5 S
• Calculated formula: C9 H9 N5 O5 S
• SMILES: S(=O)(=O)(COc1n(nnn1)c1ccc(cc1)N(=O)=O)C
• Title of publication: 5-Mesylmethoxy-1-(4-nitrophenyl)tetrazole
• Authors of publication: Lyakhov, Alexander S.; Egorova, Natalia G.; Artamonova, Tatiana V.; Gaponik, Pavel N.; Koldobskii, Grigorii I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o903 - o905
• a: 12.413 ± 0.003 Å
• b: 8.093 ± 0.003 Å
• c: 12.77 ± 0.003 Å
• α: 90°
• β: 101.696 ± 0.017°
• γ: 90°
• Cell volume: 1256.2 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• 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: 0.0503
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes