Information card for entry 4305456

Structure parameters

• Formula: C151 H229 Mn4 N20 O15
• Calculated formula: C151 H229 Mn4 N20 O15
• 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)(OC)N=N#N.OC
• 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: 26.7314 ± 0.0003 Å
• b: 18.2202 ± 0.0005 Å
• c: 32.6736 ± 0.0005 Å
• α: 90°
• β: 91.894 ± 0.0014°
• γ: 90°
• Cell volume: 15905 ± 0.5 ų
• Cell temperature: 173 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No