Information card for entry 4079416

Structure parameters

• Formula: C75 H61 Cl6 N3 Pd
• Calculated formula: C75 H61 Cl6 N3 Pd
• SMILES: [Pd](Cl)(=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)(Cl)[n]1cc(Cl)ccc1.C(Cl)(Cl)Cl
• Title of publication: [Pd(IPr*)(3-Cl-pyridinyl)Cl2]: A Novel and Efficient PEPPSI Precatalyst
• Authors of publication: Chartoire, Anthony; Frogneux, Xavier; Boreux, Arnaud; Slawin, Alexandra M. Z.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 19
• Pages of publication: 6947
• a: 18.108 ± 0.003 Å
• b: 19.588 ± 0.003 Å
• c: 37.948 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13460 ± 4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1312
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.2578
• Weighted residual factors for all reflections included in the refinement: 0.2944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No