Information card for entry 4084530

Structure parameters

• Formula: C56 H53 B F4 I N2 O P3 Pd
• Calculated formula: C56 H53 B F4 I N2 O P3 Pd
• SMILES: [B](F)(F)(F)[F-].c1n(c(c([n+]1C)[Pd](I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1)C.CC(=O)C
• Title of publication: Synthesis of Imidazole-Based Functionalized Mesoionic Carbene Complexes of Palladium: Comparison of Donor Properties and Catalytic Activity toward Suzuki‒Miyaura Coupling
• Authors of publication: Karthik, Vedhagiri; Gupta, Vivek; Anantharaman, Ganapathi
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 21
• Pages of publication: 6218
• a: 12.3171 ± 0.0018 Å
• b: 32.772 ± 0.005 Å
• c: 13.49 ± 0.002 Å
• α: 90°
• β: 106.438 ± 0.002°
• γ: 90°
• Cell volume: 5222.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No