Information card for entry 4071197

Structure parameters

• Formula: C33 H28 I O2 P Pd S
• Calculated formula: C33 H28 I O2 P Pd S
• SMILES: [Pd]12(I)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[CH2]=[C]1(C2S(=O)(=O)c1ccccc1)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: 9.8674 ± 0.0008 Å
• b: 17.5903 ± 0.0014 Å
• c: 17.8699 ± 0.0014 Å
• α: 90°
• β: 98.806 ± 0.001°
• γ: 90°
• Cell volume: 3065.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.077
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No