Information card for entry 7061439

Structure parameters

• Formula: C31 H26 N P S Se
• Calculated formula: C31 H26 N P S Se
• SMILES: [Se](c1c(N=P(c2c(SC)cccc2)(c2ccccc2)c2ccccc2)cccc1)c1ccccc1
• 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: 9.3859 ± 0.0004 Å
• b: 12.4127 ± 0.0005 Å
• c: 12.8167 ± 0.0006 Å
• α: 62.093 ± 0.005°
• β: 74.683 ± 0.004°
• γ: 87.704 ± 0.004°
• Cell volume: 1266.55 ± 0.12 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No