Information card for entry 7710508

Structure parameters

• Formula: C20 H15 Cl2 F2 N3 Pd
• Calculated formula: C20 H15 Cl2 F2 N3 Pd
• SMILES: [Pd](Cl)(Cl)([n]1ccccc1)=C1N(C=CN1c1c(F)cccc1)c1c(F)cccc1
• Title of publication: Synthesis and characterization of Pd/NHCF complexes with fluorinated aryl groups
• Authors of publication: Prima, Darya O.; Pankov, Roman O.; Kostyukovich, Alexander Yu.; Minyaev, Mikhail E.; Burykina, Julia V.; Ananikov, Valentine P.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 11.2541 ± 0.0002 Å
• b: 14.2448 ± 0.0002 Å
• c: 24.6718 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3955.2 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No