Information card for entry 7061443

Structure parameters

• Formula: C32 H30 B Cl3 F4 N O P Pd S2
• Calculated formula: C32 H28 B Cl3 F4 N P Pd S2
• SMILES: [Pd]12(Cl)[S](C)c3ccccc3P(=[N]2c2ccccc2[S]1c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Experimental and theoretical insights into the trans influence of organo-sulfur and -selenium ligands in 5,6-membered palladium(ii) cationic pincer complexes based on iminophosphoranes
• Authors of publication: Rodríguez-Álvarez, Aurora; González-Espinoza, Cristina E.; Martínez-De-León, Carla Gabriela; Carrillo-Tripp, Mauricio; Hô, Minhhuy; Grévy, Jean-Michel
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 19
• Pages of publication: 9344 - 9356
• a: 22.5136 ± 0.0007 Å
• b: 15.1765 ± 0.0005 Å
• c: 19.8095 ± 0.0006 Å
• α: 90°
• β: 92.705 ± 0.003°
• γ: 90°
• Cell volume: 6760.9 ± 0.4 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 0.4 K
• Number of distinct elements: 10
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No