Information card for entry 4102677

Structure parameters

• Formula: C47 H38 B Cl3 Cu F4 N3 O P2
• Calculated formula: C47 H38 B Cl3 Cu F4 N3 O P2
• SMILES: [Cu]12([P](c3ccccc3Oc3c([P]1(c1ccccc1)c1ccccc1)cccc3)(c1ccccc1)c1ccccc1)[n]1ccc(nc1c1[n]2cccc1)C.ClC(Cl)Cl.[B](F)(F)(F)[F-]
• Title of publication: Dual Emission Caused by Ring Inversion Isomerization of a 4-Methyl-2-pyridyl-pyrimidine Copper(I) Complex
• Authors of publication: Michihiro Nishikawa; Kuniharu Nomoto; Shoko Kume; Keiichi Inoue; Makoto Sakai; Masaaki Fujii; Hiroshi Nishihara
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9579 - 9581
• a: 9.661 ± 0.004 Å
• b: 13.796 ± 0.005 Å
• c: 19.08 ± 0.007 Å
• α: 96.296 ± 0.005°
• β: 94.822 ± 0.003°
• γ: 107.981 ± 0.006°
• Cell volume: 2385.5 ± 1.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.2827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No