Information card for entry 7005912

Structure parameters

• Formula: C15 H17 Br F5 P Pd
• Calculated formula: C15 H17 Br F5 P Pd
• SMILES: [Pd]12([CH]3=[CH]1C2CC(C3)c1c(c(c(c(c1F)F)F)F)F)([P](C)(C)C)Br
• Title of publication: Pd-H elimination reactions in palladium(II) allylic complexes.
• Authors of publication: Albéniz, Ana C; Espinet, Pablo; Martín-Ruiz, Blanca
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 33
• Pages of publication: 3710 - 3714
• a: 7.1018 ± 0.0018 Å
• b: 21.654 ± 0.005 Å
• c: 12.22 ± 0.003 Å
• α: 90°
• β: 102.445 ± 0.005°
• γ: 90°
• Cell volume: 1835.1 ± 0.8 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No