Information card for entry 7116879

Structure parameters

• Formula: C46 H45 B F15 P3 Pd
• Calculated formula: C46 H45 B F15 P3 Pd
• SMILES: [Pd]12(C(=C3C(=CC(C=C3)[B](c3c(F)c(F)c(F)c(F)c3F)(c3c(c(c(c(c3F)F)F)F)F)c3c(F)c(F)c(F)c(F)c3F)[P]1(C(C)C)C(C)C)c1c([P]2(C(C)C)C(C)C)cccc1)[P](C)(C)C
• Title of publication: Frustrated Lewis pair-like reactions of nucleophilic palladium carbenes with B(C6F5)3
• Authors of publication: Peng Cui; Cezar C. Comanescu; Vlad M. Iluc
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6206
• a: 9.7351 ± 0.0004 Å
• b: 29.7778 ± 0.0012 Å
• c: 16.3484 ± 0.0006 Å
• α: 90°
• β: 104.943 ± 0.0016°
• γ: 90°
• Cell volume: 4579 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0814
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No