Information card for entry 4338709

Structure parameters

• Formula: C37 H54 Cl2 Mn N8 O2
• Calculated formula: C37 H54 Cl2 Mn N8 O2
• SMILES: [Mn]123(Oc4c(cc(cc4C=[N]2[C@H]2[C@H]([N]3=Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)CCCC2)C(C)(C)C)C(C)(C)C)(N=N#N)N=N#N.ClCCl
• Title of publication: Chiral Distortion in a MnIV(salen)(N3)2 Derived from Jacobsen's Catalyst as a Possible Conformation Model for Its Enantioselective Reactions
• Authors of publication: Kurahashi, Takuya; Fujii, Hiroshi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Journal issue: 17
• Pages of publication: 7556 - 7567
• a: 14.707 ± 0.004 Å
• b: 24.208 ± 0.007 Å
• c: 22.818 ± 0.006 Å
• α: 90°
• β: 90.1332 ± 0.0013°
• γ: 90°
• Cell volume: 8124 ± 4 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.2644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4305457
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No