Information card for entry 1542940

Structure parameters

• Formula: C45 H62 N P2 Pd
• Calculated formula: C45 H62 N P2 Pd
• SMILES: [Pd]12(=C(c3c([P]1(C(C)C)C(C)C)cc(C(C)(C)C)cc3)c1c([P]2(C(C)C)C(C)C)cc(C(C)(C)C)cc1)N(c1ccccc1)c1ccccc1
• Title of publication: Heterobimetallic Pd‒K carbene complexes via one-electron reductions of palladium radical carbenes
• Authors of publication: Cui, Peng; Hoffbauer, Melissa R.; Vyushkova, Mariya; Iluc, Vlad M.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4444
• a: 20.2994 ± 0.0014 Å
• b: 17.5268 ± 0.0014 Å
• c: 15.9561 ± 0.0016 Å
• α: 90°
• β: 123.775 ± 0.003°
• γ: 90°
• Cell volume: 4718.8 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No