Information card for entry 7042704

Structure parameters

• Formula: C26 H24 N2 O4
• Calculated formula: C26 H20 N2 O2
• SMILES: O(c1ccc(c2nc3c(cc2)ccc2ccc(nc32)c2ccc(OC)cc2)cc1)C
• 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: 17.6523 ± 0.0018 Å
• b: 17.6523 ± 0.0018 Å
• c: 12.1223 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3271.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.1375
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No