Information card for entry 7132226

Structure parameters

• Formula: C12 H10 N2 O4
• Calculated formula: C12 H10 N2 O4
• SMILES: O=C1N(C(=O)c2c1cccc2)CC/C=C/N(=O)=O
• Title of publication: A Free Radical Nitration of Olefins with NaNO2/I2O5
• Authors of publication: Huang, Xuan; You, Huichao; Fang, Fang; Wang, Fan; Liu, Zhongquan
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 7.535 ± 0.0006 Å
• b: 14.4032 ± 0.0011 Å
• c: 10.8824 ± 0.0008 Å
• α: 90°
• β: 101.888 ± 0.007°
• γ: 90°
• Cell volume: 1155.72 ± 0.16 ų
• Cell temperature: 292.61 ± 0.1 K
• Ambient diffraction temperature: 292.61 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No