Information card for entry 7027895

Structure parameters

• Formula: C36 H48 Br2 N2 O2 Pd2
• Calculated formula: C36 H48 Br2 N2 O2 Pd2
• SMILES: [Pd]12(c3cc(OC)ccc3C=[N]2C[C@H]2CC[C@@H]3C[C@H]2C3(C)C)[Br][Pd]2(c3c(C=[N]2C[C@H]2CC[C@@H]4C[C@H]2C4(C)C)ccc(OC)c3)[Br]1
• Title of publication: Optically active cyclopalladated derivatives of arylimines. Crystal structures of (+)-[{Pd[p-MeOC6H3CHNCH2-(1S,2R,5S)CHCH2CH2CHC(Me)2CHCH2](μ-X)}2] (X = Cl or Br), (+)-[Pd{p-MeOC6H3CHNCH2-(1S,2R,5S )-CHCH2CH2CHC(Me)2CHCH2}Cl(PPh3)] and (+)-[{Pd[p-MeOC6H3CHNCH2-(1S,2R,5S)-CHCH2CH2CHC(Me)2CHCH2]Cl}2{Fe(δ5-C5H4PPh2)2}]
• Authors of publication: Zhao, Gang; Wang, Qi-Guang; Mak, Thomas C. W.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 7
• Pages of publication: 1241
• a: 13.548 ± 0.003 Å
• b: 24.965 ± 0.005 Å
• c: 10.945 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3701.9 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections: 0.174
• Weighted residual factors for significantly intense reflections: 0.1695
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No