Information card for entry 4130396

Structure parameters

• Formula: C46 H64 O P2 Pd
• Calculated formula: C46 H64 O P2 Pd
• SMILES: [Pd]12([P](C3CCCCC3)(C3CCCCC3)c3ccccc3Oc3c([P]1(C1CCCCC1)C1CCCCC1)cccc3)CC(c1c2cccc1)(C)C
• Title of publication: Pd-Catalyzed C(sp(3))-H Functionalization/Carbenoid Insertion: All-Carbon Quaternary Centers via Multiple C-C Bond Formation.
• Authors of publication: Gutiérrez-Bonet, Álvaro; Juliá-Hernández, Francisco; de Luis, Beatriz; Martin, Ruben
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 20
• Pages of publication: 6384 - 6387
• a: 9.595 ± 0.0018 Å
• b: 9.6214 ± 0.0019 Å
• c: 21.763 ± 0.005 Å
• α: 86.505 ± 0.007°
• β: 83.992 ± 0.007°
• γ: 87.351 ± 0.008°
• Cell volume: 1992.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2081
• Residual factor for significantly intense reflections: 0.1332
• Weighted residual factors for significantly intense reflections: 0.2918
• Weighted residual factors for all reflections included in the refinement: 0.3162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.516
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No