Information card for entry 4086804

Structure parameters

• Formula: C20 H14 N2 O2
• Calculated formula: C20 H14 N2 O2
• SMILES: O=C1c2c(NCc3ncccc3)cccc2C(=O)c2ccccc12
• Title of publication: Efficient Hydrosilylation of Acetophenone with a New Anthraquinonic Amide-Based Iron Precatalyst
• Authors of publication: Raya-Barón, Álvaro; Ortuño, Manuel A.; Oña-Burgos, Pascual; Rodríguez-Diéguez, Antonio; Langer, Robert; Cramer, Christopher J.; Kuzu, Istemi; Fernández, Ignacio
• Journal of publication: Organometallics
• Year of publication: 2016
• a: 11.4796 ± 0.0014 Å
• b: 8.5686 ± 0.001 Å
• c: 15.8059 ± 0.0015 Å
• α: 90°
• β: 112.029 ± 0.007°
• γ: 90°
• Cell volume: 1441.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No