Information card for entry 1542939

Structure parameters

• Formula: C40 H60 N P2 Pd
• Calculated formula: C40 H60 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)Nc1ccc(cc1)C
• 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: 9.9475 ± 0.0007 Å
• b: 13.7704 ± 0.001 Å
• c: 14.6585 ± 0.001 Å
• α: 98.995 ± 0.0019°
• β: 100.851 ± 0.0018°
• γ: 97.3666 ± 0.0018°
• Cell volume: 1921.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0302
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No