Information card for entry 7246703

Structure parameters

• Formula: C54.5 H47 Cl3 Cu F6 N2 O P3
• Calculated formula: C53 H44 Cu F6 N2 O P3
• SMILES: [Cu]12([P](c3c4Oc5c([P]1(c1ccccc1)c1ccccc1)cccc5C(c4ccc3)(C)C)(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: 10.9817 ± 0.0008 Å
• b: 15.119 ± 0.0008 Å
• c: 18.478 ± 0.0012 Å
• α: 112.459 ± 0.003°
• β: 93.961 ± 0.003°
• γ: 108.337 ± 0.005°
• Cell volume: 2627.9 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1179
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No