Information card for entry 1557317

Structure parameters

• Common name: 4-Methoxy-2-(dinitromethylene)-1(2H)-naphthalenone
• Formula: C12 H8 N2 O6
• Calculated formula: C12 N2 O6
• SMILES: O=C1C(=C(N(=O)=O)N(=O)=O)C=C(OC)c2ccccc12
• Title of publication: Photochemical Nitration by Tetranitromethane. Part XLI. Addition Ipso to a Methoxy Group and the Effect of Methanol in the Photochemical Reaction between 1,4-Dimethoxynaphthalene and Tetranitromethane
• Authors of publication: Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Persson, Ola; Thompson, Rewi S.; Robinson, Ward T.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1997
• Journal volume: 51
• Pages of publication: 1066 - 1077
• a: 19.104 ± 0.004 Å
• b: 10.799 ± 0.003 Å
• c: 5.419 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1118 ± 0.7 ų
• Ambient diffraction temperature: 158 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.115
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No