Information card for entry 7703574

Structure parameters

• Formula: C48 H75 Cl2 Cu F6 N O P3
• Calculated formula: C48 H75 Cl2 Cu F6 N O P3
• SMILES: [Cu]12([P](=Cc3[n]2c(C=[P]1c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)ccc3)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)[O](CC)CC.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Cu(i) complex bearing a PNP-pincer-type phosphaalkene ligand with a bulky fused-ring Eind group: properties and applications to FLP-type bond activation and catalytic CO₂ reduction.
• Authors of publication: Takeuchi, Katsuhiko; Tanaka, Yuto; Tanigawa, Ippei; Ozawa, Fumiyuki; Choi, Jun-Chul
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 3630 - 3637
• a: 13.726 ± 0.002 Å
• b: 14.204 ± 0.002 Å
• c: 14.966 ± 0.003 Å
• α: 88.769 ± 0.007°
• β: 77.711 ± 0.006°
• γ: 64.632 ± 0.005°
• Cell volume: 2568 ± 0.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No