Information card for entry 1567074

Structure parameters

• Formula: C32 H30 Br2 Cl2 N2 O6 Pd2
• Calculated formula: C32 H30 Br2 Cl2 N2 O6 Pd2
• SMILES: c12C=[N]([Pd]3(c2cc(c(c1OC)OC)OC)[Cl][Pd]1(c2c(c(c(c(c2)OC)OC)OC)C=[N]1c1ccc(Br)cc1)[Cl]3)c1ccc(Br)cc1
• Title of publication: Imine Palladacycles: Synthesis, Structural Analysis and Application in Suzuki–Miyaura Cross Coupling in Semi-Aqueous Media
• Authors of publication: Bermúdez-Puente, Brais; Adrio, Luis A.; Lucio-Martínez, Fátima; Reigosa, Francisco; Ortigueira, Juan M.; Vila, José M.
• Journal of publication: Molecules
• Year of publication: 2022
• Journal volume: 27
• Journal issue: 10
• Pages of publication: 3146
• a: 13.9156 ± 0.0003 Å
• b: 3.92009 ± 0.00008 Å
• c: 30.0833 ± 0.0006 Å
• α: 90°
• β: 102.038 ± 0.001°
• γ: 90°
• Cell volume: 1604.97 ± 0.06 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 7
• 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: 0.0448
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0355
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No