Information card for entry 4068820

Structure parameters

• Formula: C64 H54 Cl2 Pd2
• Calculated formula: C64 H54 Cl2 Pd2
• SMILES: [Pd]123([Cl][Pd]45([Cl]1)C(=C(c1ccc(cc1)C)c1ccc(cc1)C)[C]14=[C]5(c4c([C@@H]1C)cccc4)c1ccccc1)C(=C(c1ccc(cc1)C)c1ccc(cc1)C)[C]12=[C]3(c2c([C@@H]1C)cccc2)c1ccccc1.[Pd]123([Cl][Pd]45([Cl]1)C(=C(c1ccc(cc1)C)c1ccc(cc1)C)[C]14=[C]5(c4c([C@H]1C)cccc4)c1ccccc1)C(=C(c1ccc(cc1)C)c1ccc(cc1)C)[C]12=[C]3(c2c([C@H]1C)cccc2)c1ccccc1
• Title of publication: Synthesis of Novel Dimeric Allylpalladium(II) Complexes from PdCl2-Promoted Ring-Opening Reactions of Vinylidenecyclopropanes
• Authors of publication: Gu, Xingxing; Wang, Feijun; Qi, Ming-hui; Shao, Li-xiong; Shi, Min
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 1569
• a: 16.1405 ± 0.0011 Å
• b: 16.7692 ± 0.0011 Å
• c: 22.9735 ± 0.0016 Å
• α: 90°
• β: 104.337 ± 0.001°
• γ: 90°
• Cell volume: 6024.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1019
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No