Information card for entry 7247388

Structure parameters

• Formula: C44 H36 N8 O4 Pd
• Calculated formula: C44 H36 N8 O4 Pd
• SMILES: C1(N(c2ccccc2)N=C(N1c1ccccc1)Nc1ccccc1)=[Pd]1(=C2N(C(=NN2c2ccccc2)Nc2ccccc2)c2ccccc2)[CH]2=[CH]1C(=O)OC2=O.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: 10.135 ± 0.0004 Å
• b: 12.5937 ± 0.0005 Å
• c: 16.0612 ± 0.0006 Å
• α: 109.954 ± 0.002°
• β: 97.699 ± 0.002°
• γ: 95.951 ± 0.002°
• Cell volume: 1884.85 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No