Information card for entry 7246702

Structure parameters

• Formula: C50 H40 Cu F6 N2 O P3
• Calculated formula: C50 H40 Cu F6 N2 O P3
• SMILES: [Cu]12([P](c3c(Oc4ccccc4[P]1(c1ccccc1)c1ccccc1)cccc3)(c1ccccc1)c1ccccc1)[n]1c(c3[n]2cccc3)cccc1CCC#C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Introducing intramolecular, interligand arene–alkynyl π-interactions into heteroleptic [Cu(N^N)(P^P)]+ complexes
• Authors of publication: Gejsnæs-Schaad, Deyanira; Meyer, Marco; Prescimone, Alessandro; Housecroft, Catherine E.; Constable, Edwin C.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 20
• Pages of publication: 3000 - 3012
• a: 10.8302 ± 0.0004 Å
• b: 11.9965 ± 0.0004 Å
• c: 17.2894 ± 0.0006 Å
• α: 98.862 ± 0.003°
• β: 95.289 ± 0.003°
• γ: 102.775 ± 0.003°
• Cell volume: 2145.9 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.115
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No