Information card for entry 1557275

Structure parameters

• Common name: 3-Nitrobenzofuran
• Formula: C8 H5 N O3
• Calculated formula: C8 N O3
• SMILES: o1cc(N(=O)=O)c2ccccc12
• 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: 6.511 ± 0.002 Å
• b: 6.846 ± 0.002 Å
• c: 8.819 ± 0.002 Å
• α: 71.36 ± 0.03°
• β: 70.79 ± 0.02°
• γ: 73.54 ± 0.03°
• Cell volume: 344.7 ± 0.18 ų
• Ambient diffraction temperature: 153 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: 0.039
• Weighted residual factors for significantly intense reflections: 0.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No