Information card for entry 1543087

Structure parameters

• Chemical name: 1-Ethyl-5-nitro-1<i>H</i>-indazole
• Formula: C9 H9 N3 O2
• Calculated formula: C9 H9 N3 O2
• SMILES: O=N(=O)c1cc2cnn(c2cc1)CC
• Title of publication: 1-Ethyl-5-nitro-1<i>H</i>-indazole
• Authors of publication: Boulhaoua, Mohammed; El Hafi, Mohamed; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160567
• a: 6.7563 ± 0.0001 Å
• b: 11.2307 ± 0.0002 Å
• c: 11.7323 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 890.22 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes