Information card for entry 2241194

Structure parameters

• Chemical name: 3-Chloro-1-methyl-5-nitro-1<i>H</i>-indazole
• Formula: C8 H6 Cl N3 O2
• Calculated formula: C8 H6 Cl N3 O2
• SMILES: Clc1nn(c2c1cc(N(=O)=O)cc2)C
• Title of publication: Crystal structure of 3-chloro-1-methyl-5-nitro-1<i>H</i>-indazole
• Authors of publication: Kouakou, Assoman; Rakib, El Mostapha; Chigr, Mohamed; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o834 - o835
• a: 3.8273 ± 0.0002 Å
• b: 14.678 ± 0.006 Å
• c: 15.549 ± 0.006 Å
• α: 90°
• β: 96.13 ± 0.009°
• γ: 90°
• Cell volume: 868.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes