Information card for entry 7126419

Structure parameters

• Chemical name: VL134
• Formula: C23 H20 Cl2 N P Pd
• Calculated formula: C23 H20 Cl2 N P Pd
• SMILES: [Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)[n]1ccccc1
• Title of publication: Understanding existing and designing novel synthetic routes to Pd-PEPPSI-NHC and Pd-PEPPSI-PR₃ pre-catalysts.
• Authors of publication: Guillet, Sébastien G; Voloshkin, Vladislav A.; Saab, Marina; Beliš, Marek; Van Hecke, Kristof; Nahra, Fady; Nolan, Steven P.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 44
• Pages of publication: 5953 - 5956
• a: 8.8655 ± 0.0002 Å
• b: 10.7674 ± 0.0002 Å
• c: 22.2732 ± 0.0004 Å
• α: 90°
• β: 93.155 ± 0.002°
• γ: 90°
• Cell volume: 2122.94 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No