Information card for entry 1547490

Structure parameters

• Formula: C74 H122 Cl10 I4 P2 Pd2
• Calculated formula: C68 H110 Cl4 I4 P2 Pd2
• SMILES: [I]1[Pd](I)([I][Pd]1(I)[P](C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[P](C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.ClCCCl.ClCCCl
• Title of publication: A Bench-Stable, Single-Component Precatalyst for Silyl-Heck Reactions.
• Authors of publication: Krause, Sarah B.; McAtee, Jesse R.; Yap, Glenn P. A.; Watson, Donald A.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 5641 - 5644
• a: 9.8299 ± 0.0015 Å
• b: 14.231 ± 0.002 Å
• c: 17.386 ± 0.003 Å
• α: 102.214 ± 0.002°
• β: 101.847 ± 0.003°
• γ: 98.259 ± 0.003°
• Cell volume: 2281.5 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No