Information card for entry 7020238

Structure parameters

• Common name: Mn3Na-tBuSao
• Formula: C102 H158 Mn3 N6 Na O16
• Calculated formula: C102 H148 Mn3 N6 Na O16
• SMILES: c1c2C=[N]3O[Mn]4567O[N]8[Mn]93([N]([O]4[Na]([OH]CCC)([OH]CCC)([OH]CCC)([OH]CCC)[O]5[N]3[Mn]45(Oc%10c(C(C)(C)C)cc(C(C)(C)C)cc%10C=[N]4O7)(Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=3)[N](O6)=Cc3c(c(C(C)(C)C)cc(C(C)(C)C)c3)O5)=Cc3c(O9)c(cc(c3)C(C)(C)C)C(C)(C)C)(Oc2c(cc1C(C)(C)C)C(C)(C)C)Oc1c(C(C)(C)C)cc(C(C)(C)C)cc1C=8
• Title of publication: A oximato-bridged linear trinuclear [Mn(IV)Mn(III)Mn(IV)] single-molecule magnet.
• Authors of publication: Zhou, Chang-Long; Wang, Zhe-Ming; Wang, Bing-Wu; Gao, Song
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 44
• Pages of publication: 13620 - 13625
• a: 37.563 ± 0.008 Å
• b: 15.648 ± 0.003 Å
• c: 23.292 ± 0.005 Å
• α: 90°
• β: 107.34 ± 0.03°
• γ: 90°
• Cell volume: 13069 ± 5 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No