Information card for entry 4514684

Structure parameters

• Common name: JZ-I-173B
• Formula: C25 H20 Cl F6 N4 O P Pd
• Calculated formula: C25 H20 Cl F6 N4 O P Pd
• SMILES: [Pd]1([n]2c(c3[n]1cccc3)cccc2)(Cl)=C1N(c2ccccc2N1C)C(=O)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Benzimidazolyl Palladium Complexes as Highly Active and General Bifunctional Catalysts in Sustainable Cross-Coupling Reactions
• Authors of publication: Zhu, Jiancheng; Lindsay, Vincent N. G.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 6993
• a: 8.7896 ± 0.0004 Å
• b: 12.4079 ± 0.0006 Å
• c: 13.433 ± 0.0007 Å
• α: 108.517 ± 0.001°
• β: 105.407 ± 0.001°
• γ: 103.424 ± 0.002°
• Cell volume: 1256.4 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No