Information card for entry 1557276

Structure parameters

• Common name: Nitronic ester
• Formula: C9 H6 N2 O5
• Calculated formula: C9 N2 O5
• SMILES: O1[C@@H]2ON(=O)=C(N(=O)=O)[C@@H]2c2ccccc12.O1[C@H]2ON(=O)=C(N(=O)=O)[C@H]2c2ccccc12
• Title of publication: Photochemical Nitration by Tetranitromethane. Part XL. Regiochemistry of Trinitromethyl Attachment in the Photolysis of Benzofuran with Tetranitromethane
• Authors of publication: Butts, Craig P.; Eberson, Lennart; Gonzales-Luque, Remedios; Hartshorn, Chris M.; Hartshorn, Michael P.; Merchan, Manuela; Robinson, Ward T.; Roos, Bjorn O.; Vallance, Claire; Wood, Bryan R.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1997
• Journal volume: 51
• Pages of publication: 984 - 999
• a: 9.809 ± 0.001 Å
• b: 5.355 ± 0.001 Å
• c: 17.1 ± 0.002 Å
• α: 90°
• β: 101.2 ± 0.01°
• γ: 90°
• Cell volume: 881.1 ± 0.2 ų
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No