Information card for entry 7715281

Structure parameters

• Formula: C53.5 H51 Cl Cu F6 N2 O P3
• Calculated formula: C53 H50 Cu F6 N2 O P3
• SMILES: [Cu]12([P](c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)(c1ccccc1)c1ccccc1)[n]1c(c3[n]2c(ccc3)CCC(CC)CC)cccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Introducing sterically demanding substituents and π-π-interactions into [Cu(P^P)(N^N)]⁺ complexes.
• Authors of publication: Meyer, Marco; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 5453 - 5465
• a: 9.6663 ± 0.0002 Å
• b: 18.8768 ± 0.0006 Å
• c: 27.6792 ± 0.0006 Å
• α: 90°
• β: 94.976 ± 0.002°
• γ: 90°
• Cell volume: 5031.6 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No