Information card for entry 7053144

Structure parameters

• Formula: C13 H8 N4 O4
• Calculated formula: C13 H8 N4 O4
• SMILES: c1c2ccccc2n(n1)c1c(N(=O)=O)cc(N(=O)=O)cc1
• Title of publication: The reaction of NH-indazoles with 1-fluoro-2,4-dinitrobenzene: the unusual formation of benzotriazole-N-oxides
• Authors of publication: Alkorta, Ibon; Cossío, Fernando P.; Elguero, José; Fresno, Nieves; Hernandez-Folgado, Laura; García-Granda, Santiago; Menéndez-Taboada, Laura; Pérez-Fernández, Ruth; Reviriego, Felipe; Vázquez-Viñuela, Lucia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 8
• Pages of publication: 2384
• a: 7.0459 ± 0.0002 Å
• b: 11.048 ± 0.003 Å
• c: 15.4564 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1203.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 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: 0.0383
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No