Information card for entry 7711729

Structure parameters

• Chemical name: tBu-PNCNP-Pd-NHCOCH3
• Formula: C28 H51 N5 O P2 Pd
• Calculated formula: C28 H51 N5 O P2 Pd
• SMILES: [Pd]12([P](Nc3c2c(N[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)NC(=O)C.C(#N)C.C(#N)C
• Title of publication: Reactions and catalytic applications of a PNCNP pincer palladium hydride complex
• Authors of publication: Chang, Jiarui; Ding, Man; Mao, Jia-Xue; Zhang, Jie; Chen, Xuenian
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 11.7159 ± 0.0001 Å
• b: 14.4529 ± 0.0001 Å
• c: 19.6929 ± 0.0002 Å
• α: 90°
• β: 95.123 ± 0.001°
• γ: 90°
• Cell volume: 3321.25 ± 0.05 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0362
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No