Information card for entry 1543536

Structure parameters

• Chemical name: 1-Methyl-5-nitro-3-phenyl-1<i>H</i>-indazole
• Formula: C14 H11 N3 O2
• Calculated formula: C14 H11 N3 O2
• SMILES: c1ccccc1c1c2cc(ccc2n(C)n1)N(=O)=O
• Title of publication: 1-Methyl-5-nitro-3-phenyl-1<i>H</i>-indazole
• Authors of publication: Naas, Mohammed; Benchidmi, Mohammed; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 6
• Pages of publication: x160961
• a: 33.4769 ± 0.0017 Å
• b: 7.4977 ± 0.0003 Å
• c: 9.7916 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2457.69 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0906
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes