Information card for entry 4089421

Structure parameters

• Formula: C17 H28 O3 P2 Pd
• Calculated formula: C17 H28 O3 P2 Pd
• SMILES: [Pd]1([P](C)(C)C)([P](C)(C)C)CC(=C\c2ccc(cc2)OC)/C(=O)O1
• Title of publication: Synthesis and Reactivity of Five-Membered Palladalactones from Arylallenes and Carbon Dioxide: Relevance to Catalytic Lactone Synthesis
• Authors of publication: Choi, Jun-Chul; Shiraishi, Kouichi; Takenaka, Yasumasa; Yasuda, Hiroyuki; Sakakura, Toshiyasu
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 11
• Pages of publication: 3411
• a: 9.3042 ± 0.0004 Å
• b: 10.4077 ± 0.0004 Å
• c: 12.3897 ± 0.0005 Å
• α: 93.48°
• β: 110.08°
• γ: 116.45°
• Cell volume: 975.78 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0149
• Residual factor for significantly intense reflections: 0.0139
• Weighted residual factors for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.0347
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No