Information card for entry 1557554

Structure parameters

• Common name: t-2-Nitro-r-1-trinitromethyl-1,2-dihydrodibenzofuran
• Formula: C13 H8 N4 O9
• Calculated formula: C13 N4 O9
• SMILES: o1c2C=C[C@@H](N(=O)=O)[C@@H](c2c2ccccc12)C(N(=O)=O)(N(=O)=O)N(=O)=O.o1c2C=C[C@H](N(=O)=O)[C@H](c2c2ccccc12)C(N(=O)=O)(N(=O)=O)N(=O)=O
• Title of publication: Photochemical Nitration by Tetranitromethane. Part XXX. Product Isolation and Identification in the Photochemical Reaction of Dibenzofuran
• Authors of publication: Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Wood, Bryan R.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 587 - 595
• a: 12.16 ± 0.003 Å
• b: 8.519 ± 0.002 Å
• c: 27.78 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2877.8 ± 1.4 ų
• Ambient diffraction temperature: 163 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No