Information card for entry 7022286

Structure parameters

• Formula: C24 H45 F6 O P3 Pd
• Calculated formula: C24 H45 F6 O P3 Pd
• SMILES: c12c3cccc1C[P](C(C)(C)C)(C(C)(C)C)[Pd]2([P](C3)(C(C)(C)C)C(C)(C)C)[OH2].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Catalytic amine-borane dehydrogenation by a PCP-pincer palladium complex: a combined experimental and DFT analysis of the reaction mechanism.
• Authors of publication: Rossin, Andrea; Bottari, Giovanni; Lozano-Vila, Ana M; Paneque, Margarita; Peruzzini, Maurizio; Rossi, Andrea; Zanobini, Fabrizio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 10
• Pages of publication: 3533 - 3541
• a: 8.501 ± 0.002 Å
• b: 16.505 ± 0.003 Å
• c: 11.134 ± 0.003 Å
• α: 90°
• β: 106.599 ± 0.003°
• γ: 90°
• Cell volume: 1497.1 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No