Information card for entry 7126420

Structure parameters

• Formula: C20.5 H29.5 Cl3.5 N3 Pd
• Calculated formula: C20.5 H29.5 Cl3.5 N3 Pd
• SMILES: [Pd](Cl)(Cl)([n]1ccccc1)=C1N(C2CCCCC2)C=CN1C1CCCCC1.ClC(Cl)Cl
• 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: 26.6806 ± 0.0001 Å
• b: 15.682 ± 0.0001 Å
• c: 11.6312 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4866.55 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 27
• Hermann-Mauguin space group symbol: P c c 2
• Hall space group symbol: P 2 -2c
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No