Information card for entry 7100050

Structure parameters

• Formula: C109 H111 Cl6 N14 O6 P Zn3
• Calculated formula: C109 H111 Cl6 N14 O6 P Zn3
• SMILES: [Zn]123(Oc4c(cccc4C=[N]2c2cc(Cl)c(Cl)cc2[N]3=Cc2cccc(c2O1)C(C)(C)C)C(C)(C)C)[n]1ccc(P(c2cc[n]([Zn]345Oc6c(cccc6C=[N]4c4cc(Cl)c(Cl)cc4[N]5=Cc4cccc(c4O3)C(C)(C)C)C(C)(C)C)cc2)c2cc[n]([Zn]345Oc6c(cccc6C=[N]4c4cc(Cl)c(Cl)cc4[N]5=Cc4cccc(c4O3)C(C)(C)C)C(C)(C)C)cc2)cc1.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Encapsulated Transition Metal Catalysts Comprising Peripheral Zn(II)salen Building Blocks: Template-Controlled Reactivity and Selectivity in Hydroformylation Catalysis
• Authors of publication: J. Reek; Arjan W. Kleij; Martin Lutz; Anthony L. Spek; van Leeuwen,Piet W.N.M
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 14.4818 ± 0.0003 Å
• b: 17.0579 ± 0.0003 Å
• c: 23.2334 ± 0.0004 Å
• α: 78.2385 ± 0.0006°
• β: 87.6536 ± 0.0006°
• γ: 71.2122 ± 0.0009°
• Cell volume: 5317.55 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No