Information card for entry 7135155

Structure parameters

• Formula: C46 H59 Br Cl2 N2 Pd
• Calculated formula: C46 H59 Br Cl2 N2 Pd
• Title of publication: Mild cross-coupling of tertiary alkoxides with aryl chlorides enabled by a shelf-stable methylnaphthyl palladium NHC complex
• Authors of publication: Tzouras, Nikolaos V.; Fleischer, Ruben; Satta, Pierpaolo; Manna, Sourav; Doppiu, Angelino; Goossen, Lukas J.
• Journal of publication: Chemical Communications
• Year of publication: 2025
• a: 13.0408 ± 0.0001 Å
• b: 15.0939 ± 0.0001 Å
• c: 21.6308 ± 0.0001 Å
• α: 90°
• β: 95.267 ± 0.001°
• γ: 90°
• Cell volume: 4239.75 ± 0.05 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 2 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: 0.0433
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No