Information card for entry 4029602

Structure parameters

• Formula: C42 H48 Cu F6 N4 P
• Calculated formula: C42 H48 Cu F6 N4 P
• SMILES: [Cu]12([n]3c(ccc4ccccc34)C=[N]1CC13CC4CC(C1)CC(C3)C4)[n]1c(ccc3ccccc13)C=[N]2CC12CC3CC(C1)CC(C2)C3.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Regioselectivity in the cu(i)-catalyzed [4 + 2]-cycloaddition of 2-nitrosopyridine with unsymmetrical dienes.
• Authors of publication: Tran, Anh T.; Liu, Peng; Houk, K. N.; Nicholas, Kenneth M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5617 - 5626
• a: 32.815 ± 0.008 Å
• b: 11.058 ± 0.003 Å
• c: 25.545 ± 0.006 Å
• α: 90°
• β: 124.773 ± 0.004°
• γ: 90°
• Cell volume: 7614 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0702
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No