Information card for entry 2239113

Structure parameters

• Chemical name: 1-(4-Methylphenylsulfonyl)-5,6-dinitro-1<i>H</i>-indazole
• Formula: C14 H10 N4 O6 S
• Calculated formula: C14 H10 N4 O6 S
• SMILES: c12cc(c(cc1cnn2S(=O)(=O)c1ccc(cc1)C)N(=O)=O)N(=O)=O
• Title of publication: 1-(4-Methylphenylsulfonyl)-5,6-dinitro-1<i>H</i>-indazole
• Authors of publication: Oulemda, Bassou; Rakib, El Mostapha; Abbassi, Najat; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o101
• a: 7.4125 ± 0.0003 Å
• b: 8.5371 ± 0.0003 Å
• c: 13.0825 ± 0.0005 Å
• α: 90.401 ± 0.002°
• β: 95.707 ± 0.002°
• γ: 111.302 ± 0.002°
• Cell volume: 766.66 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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 all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes