Information card for entry 1558438

Structure parameters

• Common name: 5-Methyl-3-(4-nitrophenyl)-1,2,4-oxadiazole
• Formula: C9 H7 N3 O3
• Calculated formula: C9 N3 O3
• SMILES: O=N(=O)c1ccc(cc1)c1nc(on1)C
• Title of publication: Photochemical Nitration by Tetranitromethane. XV. Formation of Adducts and their Secondary Products in the Photochemical Reaction between Benzene and Tetranitromethane
• Authors of publication: Eberson, Lennart; Calvert, Jane L.; Hartshorn, Michael P.; Robinson, Ward T.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1994
• Journal volume: 48
• Pages of publication: 347 - 355
• a: 7.083 ± 0.003 Å
• b: 7.336 ± 0.002 Å
• c: 10.107 ± 0.003 Å
• α: 76.47 ± 0.01°
• β: 72.38 ± 0.01°
• γ: 69.28 ± 0.02°
• Cell volume: 463.4 ± 0.3 ų
• Ambient diffraction temperature: 183 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 significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No