Information card for entry 4350484

Structure parameters

• Formula: C47 H39 Br F3 N O3 P2 Pd S
• Calculated formula: C47 H39 Br F3 N O3 P2 Pd S
• SMILES: C(F)(F)(F)S(=O)(=O)[O-].c1c2ccc(cc2cc[n+]1C)[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Br
• Title of publication: Synthesis of the first rNHC (remote N-heterocyclic carbene) complexes with no heteroatom in the carbene carbon-containing ring.
• Authors of publication: Schuster, Oliver; Raubenheimer, Helgard G.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 7997 - 7999
• a: 13.0756 ± 0.0014 Å
• b: 27.951 ± 0.003 Å
• c: 16.4035 ± 0.0017 Å
• α: 90°
• β: 100.537 ± 0.002°
• γ: 90°
• Cell volume: 5894 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No