Information card for entry 7247389

Structure parameters

• Formula: C26 H44 N8 O3 Pd
• Calculated formula: C26 H44 N8 O3 Pd
• SMILES: C12N(C(=NN1C(C)(C)C)NC(C)(C)C)CCN1C(N(C(C)(C)C)N=C1NC(C)(C)C)=[Pd]1=2[CH]2C(=O)OC(=O)[CH]1=2
• Title of publication: Nitron-derivative-based palladium carbene complexes: structural characterization, theoretical calculations, and catalytic applications in the Mizoroki–Heck coupling reaction
• Authors of publication: Lee, Ming-Yi; Liao, Chih-Hsiang; Hung, Hsiu-Yu; Lee, Jhen-Yi; Lee, Hon Man
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 39
• Pages of publication: 27434 - 27445
• a: 10.707 ± 0.0003 Å
• b: 11.5157 ± 0.0003 Å
• c: 12.8117 ± 0.0003 Å
• α: 79.913 ± 0.002°
• β: 77.412 ± 0.002°
• γ: 75.138 ± 0.002°
• Cell volume: 1478.16 ± 0.07 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0276
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No