Information card for entry 4068819

Structure parameters

• Formula: C50 H40 Br2 Cl2 Pd2
• Calculated formula: C50 H40 Br2 Cl2 Pd2
• SMILES: C(=C1[C]2(C(=C)C)[Pd]31([CH]=2c1ccc(Br)cc1)[Cl][Pd]12(C(=C(c4ccccc4)c4ccccc4)[C]1(=[CH]2c1ccc(Br)cc1)C(=C)C)[Cl]3)(c1ccccc1)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: 15.4519 ± 0.0012 Å
• b: 7.9145 ± 0.0006 Å
• c: 18.5937 ± 0.0015 Å
• α: 90°
• β: 99.013 ± 0.002°
• γ: 90°
• Cell volume: 2245.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1001
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No