Information card for entry 4065502

Structure parameters

• Formula: C32 H60 B2 F8 N2 O2 P2 Pd
• Calculated formula: C32 H60 B2 F8 N2 O2 P2 Pd
• SMILES: [B](F)(F)(F)[F-].C(=C=C(N1CCCCC1)OCC)=[Pd]([P](CC)(CC)CC)(=C=C=C(N1CCCCC1)OCC)[P](CC)(CC)CC.[B](F)(F)(F)[F-]
• Title of publication: Palladium Alkynyl and Allenylidene Complexes: Very Efficient Precatalysts for C‒C Coupling Reactions
• Authors of publication: Wuttke, Evelyn; Nägele, Bettina; Weibert, Bernhard; Kessler, Florian
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 22
• Pages of publication: 6270
• a: 10.59 ± 0.002 Å
• b: 15.586 ± 0.003 Å
• c: 15.35 ± 0.005 Å
• α: 90°
• β: 129.296 ± 0.019°
• γ: 90°
• Cell volume: 1960.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0387
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No