Information card for entry 7030117

Structure parameters

• Formula: C14 H26 P2 Pd
• Calculated formula: C14 H26 P2 Pd
• SMILES: [Pd]1([P](C)(C)CC[P]1(C)C)(C)c1ccc(cc1)C
• Title of publication: Synthetic and computational studies of the palladium(IV) system Pd(alkyl)(aryl)(alkynyl)(bidentate)(triflate) exhibiting selectivity in C-C reductive elimination.
• Authors of publication: Sharma, Manab; Ariafard, Alireza; Canty, Allan J.; Yates, Brian F.; Gardiner, Michael G.; Jones, Roderick C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 38
• Pages of publication: 11820 - 11828
• a: 8.782 ± 0.002 Å
• b: 18.624 ± 0.003 Å
• c: 10.664 ± 0.002 Å
• α: 90°
• β: 107.991 ± 0.016°
• γ: 90°
• Cell volume: 1658.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0523
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.77488 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No