Information card for entry 4513974

Structure parameters

• Formula: C45 H37 Cl O P2 Pd
• Calculated formula: C45 H37 Cl O P2 Pd
• SMILES: [Pd]123(Cl)([P](c4c(Oc5c([P]1(c1ccccc1)c1ccccc1)cccc5)cccc4)(c1ccccc1)c1ccccc1)C[CH]2=[CH]3c1ccccc1
• Title of publication: Palladium Precatalysts for Decarbonylative Dehydration of Fatty Acids to Linear Alpha Olefins
• Authors of publication: Chatterjee, Anamitra; Hopen Eliasson, Sondre H.; Törnroos, Karl W.; Jensen, Vidar R.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 7784
• a: 11.0213 ± 0.0018 Å
• b: 23.615 ± 0.004 Å
• c: 16.094 ± 0.003 Å
• α: 90°
• β: 105.537 ± 0.002°
• γ: 90°
• Cell volume: 4035.7 ± 1.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No