Information card for entry 4071194

Structure parameters

• Formula: C31 H32 I P Pd
• Calculated formula: C31 H32 I P Pd
• SMILES: [Pd]12(I)([P](c3ccccc3)(c3ccccc3)c3ccccc3)C[C]1(=[CH]2C(C)(C)C)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: 14.8326 ± 0.0011 Å
• b: 10.1125 ± 0.0007 Å
• c: 18.9106 ± 0.0014 Å
• α: 90°
• β: 95.575 ± 0.001°
• γ: 90°
• Cell volume: 2823.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0226
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No