Information card for entry 4087617

Structure parameters

• Formula: C28 H42 O P2 Pd
• Calculated formula: C28 H41.5 O P2 Pd
• SMILES: [Pd]12(C(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]2(C(C)C)C(C)C)cccc1)CC(=O)C
• Title of publication: C‒H Activation Reactions of a Nucleophilic Palladium Carbene
• Authors of publication: Comanescu, Cezar C.; Iluc, Vlad M.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 19
• Pages of publication: 4684
• a: 9.6415 ± 0.0003 Å
• b: 15.7069 ± 0.0005 Å
• c: 18.6884 ± 0.0006 Å
• α: 99.4973 ± 0.0017°
• β: 91.1235 ± 0.0019°
• γ: 92.877 ± 0.002°
• Cell volume: 2786.71 ± 0.15 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: 0.0916
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.2143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No