Information card for entry 4126091

Structure parameters

• Formula: C84 H126 I2 P2 Pd
• Calculated formula: C84 H126 I2 P2 Pd
• SMILES: c1c(cc(cc1[P](c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[Pd](I)(I)[P](c1cc(cc(c1)C(C)(C)C)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)C(C)(C)C)C(C)(C)C
• Title of publication: Palladium-Catalyzed Cross-Coupling of Silyl Electrophiles with Alkylzinc Halides: A Silyl-Negishi Reaction.
• Authors of publication: Cinderella, Andrew P.; Vulovic, Bojan; Watson, Donald A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 11.4293 ± 0.0006 Å
• b: 13.6674 ± 0.0007 Å
• c: 14.6206 ± 0.0008 Å
• α: 66.228 ± 0.001°
• β: 82.123 ± 0.001°
• γ: 83.618 ± 0.001°
• Cell volume: 2066.43 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No