Information card for entry 1564769

Structure parameters

• Formula: C54.5 H75 Cl3 N4 O2 Pd2
• Calculated formula: C54.5 H75 Cl3 N4 O2 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: 29.8011 ± 0.0004 Å
• b: 13.1568 ± 0.0002 Å
• c: 30.6277 ± 0.0004 Å
• α: 90°
• β: 95.8028 ± 0.0006°
• γ: 90°
• Cell volume: 11947.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.092
• 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: Yes
• Has Fobs: No