Information card for entry 1520960

Structure parameters

• Formula: C34 H30 Br N2 O5 P Pd
• Calculated formula: C34 H30 Br N2 O5 P Pd
• SMILES: [Pd]1(Br)([P]2(Oc3c(c4c(cc3)cccc4)c3c4ccccc4ccc3O2)N(C)C)[O]=C(Nc2ccc(C)cc2)[C@@H]2C=C[C@H]12.O.O
• Title of publication: Dynamic behaviour of monohaptoallylpalladium species: internal coordination as a driving force in allylic alkylation chemistry
• Authors of publication: Xie, Lan-Gui; Bagutski, Viktor; Audisio, Davide; Wolf, Larry M.; Schmidts, Volker; Hofmann, Kathrin; Wirtz, Cornelia; Thiel, Walter; Thiele, Christina M.; Maulide, Nuno
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5734
• a: 9.566 ± 0.002 Å
• b: 10.649 ± 0.002 Å
• c: 17.115 ± 0.003 Å
• α: 90°
• β: 95.18 ± 0.03°
• γ: 90°
• Cell volume: 1736.4 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No