Information card for entry 4110364

Structure parameters

• Formula: C60 H66 B F20 N5 P2 Pd
• Calculated formula: C60 H66 B F20 N5 P2 Pd
• SMILES: [Pd]([P](c1n(cc(n1)C(C)(C)C)C)(C(C)C)C(C)C)([P](c1n(cc(n1)C(C)(C)C)C)(C(C)C)C(C)C)([NH2]Cc1ccccc1)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Changes in Coordination of Sterically Demanding Hybrid Imidazolylphosphine Ligands on Pd(0) and Pd(II)
• Authors of publication: Douglas B. Grotjahn; Yi Gong; Lev Zakharov; James A. Golen; Arnold L. Rheingold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 438 - 453
• a: 23.6456 ± 0.0013 Å
• b: 9.994 ± 0.0005 Å
• c: 26.493 ± 0.0014 Å
• α: 90°
• β: 96.829 ± 0.001°
• γ: 90°
• Cell volume: 6216.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No