Information card for entry 7246701

Structure parameters

• Formula: C54 H44 Cu F6 N2 O P3
• Calculated formula: C54 H44 Cu F6 N2 O P3
• SMILES: [Cu]12([P](c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)(c1ccccc1)c1ccccc1)[n]1c(c3[n]2c(CCC#C)ccc3)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: 10.8682 ± 0.0002 Å
• b: 32.7516 ± 0.0008 Å
• c: 13.6339 ± 0.0002 Å
• α: 90°
• β: 98.507 ± 0.001°
• γ: 90°
• Cell volume: 4799.61 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No