Information card for entry 1543474

Structure parameters

• Chemical name: 1-(5-Nitro-1<i>H</i>-indazol-1-yl)ethanone
• Formula: C9 H7 N3 O3
• Calculated formula: C9 H7 N3 O3
• SMILES: O=C(n1ncc2cc(N(=O)=O)ccc12)C
• Title of publication: 1-(5-Nitro-1<i>H</i>-indazol-1-yl)ethanone
• Authors of publication: Boulhaoua, Mohammed; Essaghouani, Abdelhanine; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 6
• Pages of publication: x160939
• a: 7.6004 ± 0.0003 Å
• b: 7.92 ± 0.0003 Å
• c: 9.3621 ± 0.0003 Å
• α: 113.02 ± 0.001°
• β: 91.404 ± 0.002°
• γ: 118.35 ± 0.002°
• Cell volume: 440.83 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes