Information card for entry 7049010

Structure parameters

• Formula: C54 H75 Cl2 N2 O2 P Pd
• Calculated formula: C54 H75 Cl2 N2 O2 P Pd
• Title of publication: Mixed er-NHC/phosphine Pd(ii) complexes and their catalytic activity in the Buchwald-Hartwig reaction under solvent-free conditions.
• Authors of publication: Ageshina, Alexandra A.; Sterligov, Grigorii K.; Rzhevskiy, Sergey A.; Topchiy, Maxim A.; Chesnokov, Gleb A.; Gribanov, Pavel S.; Melnikova, Elizaveta K.; Nechaev, Mikhail S.; Asachenko, Andrey F.; Bermeshev, Maxim V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 10
• Pages of publication: 3447 - 3452
• a: 12.8496 ± 0.0018 Å
• b: 19.538 ± 0.003 Å
• c: 23.526 ± 0.003 Å
• α: 109.887 ± 0.003°
• β: 101.799 ± 0.003°
• γ: 91.081 ± 0.003°
• Cell volume: 5411.6 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No