Information card for entry 7027897

Structure parameters

• Formula: C35.5 H38 Br Cl Fe0.5 N O P Pd
• Calculated formula: C35.5 H38 Br Cl Fe0.5 N O P Pd
• SMILES: [Pd]1(c2c(C=[N]1C[C@@H]1CC[C@H]3C[C@@H]1C3(C)C)ccc(OC)c2)(Br)[P]([c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[c]1([cH]6[cH]7[cH]8[cH]91)[P]([Pd]1(c2c(C=[N]1C[C@@H]1CC[C@H]3C[C@@H]1C3(C)C)ccc(OC)c2)Br)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 16.73 ± 0.003 Å
• b: 16.415 ± 0.003 Å
• c: 25.25 ± 0.005 Å
• α: 90°
• β: 90.7 ± 0.03°
• γ: 90°
• Cell volume: 6934 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections: 0.1797
• Weighted residual factors for significantly intense reflections: 0.1667
• Goodness-of-fit parameter for all reflections: 1.108
• Goodness-of-fit parameter for significantly intense reflections: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No