Information card for entry 7712543

Structure parameters

• Formula: C20 H15 Cl4 N3 Pd
• Calculated formula: C20 H15 Cl4 N3 Pd
• SMILES: [Pd](Cl)(Cl)([n]1ccccc1)=C1N(C=CN1c1c(Cl)cccc1)c1c(Cl)cccc1
• Title of publication: Synthesis and a combined experimental/theoretical structural study of a comprehensive set of Pd/NHC complexes with <i>o</i>-, <i>m</i>-, and <i>p</i>-halogen-substituted aryl groups (X = F, Cl, Br, CF₃).
• Authors of publication: Pankov, Roman O.; Prima, Darya O.; Kostyukovich, Alexander Yu; Minyaev, Mikhail E.; Ananikov, Valentine P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 13.523 ± 0.0003 Å
• b: 11.9245 ± 0.0003 Å
• c: 14.5709 ± 0.0004 Å
• α: 90°
• β: 115.674 ± 0.001°
• γ: 90°
• Cell volume: 2117.66 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0883
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No