Information card for entry 7042703

Structure parameters

• Formula: C24 H20 N2 O4
• Calculated formula: C24 H20 N2 O4
• SMILES: c1(ccc2ccc3ccc(c4ccc(O)cc4)nc3c2n1)c1ccc(O)cc1.O.O
• Title of publication: Synthesis, structural characterization, photophysical properties, DFT and TDDFT calculations, and photoredox catalysis studies of 2,9-di(aryl)-1,10-phenanthroline copper (I) complexes
• Authors of publication: Cetin, Muhammet Mustafa; Hodson, Roman T.; Hart, C. Robin; Cordes, David Bradford; Findlater, Michael; Casadonte, Dominick J.; Cozzolino, Anthony Frank; Mayer, Michael Frederick
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.077 ± 0.003 Å
• b: 10.396 ± 0.002 Å
• c: 15.667 ± 0.003 Å
• α: 90°
• β: 109.261 ± 0.002°
• γ: 90°
• Cell volume: 2010.7 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No