Information card for entry 7010660

Structure parameters

• Formula: C43 H42 Fe N O P Pd
• Calculated formula: C43 H42 Fe N O P Pd
• SMILES: [Pd]12([P]([c]34[c]5([Fe]6789%10%113([cH]5[cH]6[cH]47)[cH]3[cH]8[cH]9[cH]%10[cH]%113)C([N]1(C)C)C)(c1ccccc1)c1ccccc1)[CH](=[CH]2C(=O)/C=C/c1ccccc1)c1ccccc1
• Title of publication: NMR study on the coordination of dibenzylideneacetone to chiral palladium(0) units. Fluxional behaviour including an intramolecular double bond exchange
• Authors of publication: Félix A. Jalón; Blanca R. Manzano; Felipe Gómez-de la Torre; Ana M. López-Agenjo; Ana M. Rodríguez; Walter Weissensteiner; Thomas Sturm; José Mahía; Miguel Maestro
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2001
• Journal issue: 16
• Pages of publication: 2417 - 2424
• a: 21.218 ± 0.0004 Å
• b: 10.6229 ± 0.0002 Å
• c: 16.4624 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3710.57 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No