Information card for entry 7715577

Structure parameters

• Formula: C51 H54 B2 Cl5 D F8 N6 P2 Pd
• Calculated formula: C51 H54 B2 Cl5 D F8 N6 P2 Pd
• SMILES: [Pd](Cl)(Cl)([P](c1n(n[n+](c1CCC)c1ccc(cc1)C)C)(c1ccccc1)c1ccccc1)[P](c1n(n[n+](c1CCC)c1ccc(cc1)C)C)(c1ccccc1)c1ccccc1.ClC(Cl)(Cl)[2H].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Towards structurally versatile mesoionic N-heterocyclic olefin ligands and their coordination to palladium, gold, and boron hydride.
• Authors of publication: Ževart, Tisa; Pinter, Balazs; Lozinšek, Matic; Urankar, Damijana; Jansen-van Vuuren, Ross D; Košmrlj, Janez
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 21
• Pages of publication: 8915 - 8925
• a: 18.7815 ± 0.0003 Å
• b: 12.9118 ± 0.0002 Å
• c: 23.7001 ± 0.0004 Å
• α: 90°
• β: 101.414 ± 0.0016°
• γ: 90°
• Cell volume: 5633.69 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 9
• 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: 0.1056
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2641
• Weighted residual factors for all reflections included in the refinement: 0.2717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No