Information card for entry 7247391

Structure parameters

• Formula: C38 H54 Cl0 N8 O3 Pd
• Calculated formula: C38 H54 N8 O3 Pd
• SMILES: C1(N(C(=NN1C(C)(C)C)NC(C)(C)C)Cc1ccccc1)=[Pd]1(=C2N(C(C)(C)C)N=C(NC(C)(C)C)N2Cc2ccccc2)[CH]2=[CH]1C(=O)OC2=O
• 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: 15.7355 ± 0.0002 Å
• b: 26.5299 ± 0.0003 Å
• c: 18.7343 ± 0.0002 Å
• α: 90°
• β: 103.493 ± 0.001°
• γ: 90°
• Cell volume: 7604.98 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0923
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2182
• Weighted residual factors for all reflections included in the refinement: 0.2227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No