Information card for entry 1564768

Structure parameters

• Formula: C55 H74 Cl2 I4 N4 Pd2
• Calculated formula: C55 H74 Cl2 I4 N4 Pd2
• Title of publication: Evidence for “cocktail”-type catalysis in Buchwald–Hartwig reaction. A mechanistic study
• Authors of publication: Prima, Darya O.; Madiyeva, Malena; Burykina, Julia V.; Minyaev, Mikhail E.; Boiko, Daniil A.; Ananikov, Valentine P.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 7171 - 7188
• a: 12.5373 ± 0.0003 Å
• b: 15.0465 ± 0.0003 Å
• c: 16.1547 ± 0.0003 Å
• α: 90°
• β: 100.064 ± 0.001°
• γ: 90°
• Cell volume: 3000.57 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0197
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections included in the refinement: 0.0417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No