Information card for entry 4071195

Structure parameters

• Formula: C31 H33 I O3 P2 Pd
• Calculated formula: C31 H33 I O3 P2 Pd
• SMILES: [Pd]12(I)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[CH2]=[C]1(C2P(=O)(OCC)OCC)c1ccccc1
• Title of publication: Insertion Reactions of Allenes with Palladium Aryl Complexes [PdI(Ph)(PPh3)]2and PdI(Ph)(dppe)
• Authors of publication: Bai, Tao; Xue, Liqin; Xue, Peng; Zhu, Jun; Sung, Herman Ho-Yung; Ma, Shengming; Wiliams, Ian Duncan; Lin, Zhenyang; Jia, Guochen
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 2614
• a: 17.7153 ± 0.0012 Å
• b: 9.8948 ± 0.0006 Å
• c: 19.5425 ± 0.0013 Å
• α: 90°
• β: 115.745 ± 0.001°
• γ: 90°
• Cell volume: 3085.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No