Information card for entry 1557277

Structure parameters

• Common name: 4-Trinitromethylbenzofuran
• Formula: C9 H5 N3 O7
• Calculated formula: C9 N3 O7
• SMILES: o1ccc2c(cccc12)C(N(=O)=O)(N(=O)=O)N(=O)=O
• 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: 7.474 ± 0.001 Å
• b: 7.612 ± 0.001 Å
• c: 9.658 ± 0.001 Å
• α: 92.71 ± 0.01°
• β: 92.25 ± 0.01°
• γ: 104.11 ± 0.01°
• Cell volume: 531.56 ± 0.12 ų
• Ambient diffraction temperature: 168 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: 0.029
• Weighted residual factors for significantly intense reflections: 0.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No