Information card for entry 2009105

Structure parameters

• Common name: (R,R)-Jacobsen's Catalyst
• Chemical name: (1R,2R)-(-)-1,2-Cyclohexanediamino-N,N'-bis(3,5-di-t-butyl-salicylidene) manganese(III) chloride: A Jacobsen's Catalyst
• Formula: C36 H52 Cl Mn N2 O2
• Calculated formula: C36 H52 Cl Mn N2 O2
• SMILES: [Mn]123(Cl)Oc4c(cc(cc4C=[N]1[C@@H]1CCCC[C@H]1[N]2=Cc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: (1<i>R</i>,2<i>R</i>)-(‒)-[Bis(3,5-di-<i>tert</i>-butylsalicylidene)-1,2-cyclohexanediamine]chloromanganese(III), an (<i>R</i>,<i>R</i>)-Jacobsen catalyst
• Authors of publication: Yoon, Jae Woong; Yoon, Tae-Sung; Lee, Soon Won; Shin, Whanchul
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1766 - 1769
• a: 13.0824 ± 0.0019 Å
• b: 18.808 ± 0.003 Å
• c: 29.608 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7285 ± 2 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: 0.065
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No