Information card for entry 7247390

Structure parameters

• Formula: C26 H23 Cl2 I2 N5 Pd
• Calculated formula: C26 H23 Cl2 I2 N5 Pd
• SMILES: C1(N(C(=NN1c1ccccc1)Nc1ccccc1)c1ccccc1)=[Pd](I)(I)[n]1ccccc1.C(Cl)Cl
• 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: 18.6757 ± 0.0007 Å
• b: 10.0915 ± 0.0004 Å
• c: 15.2442 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2873.01 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No