Information card for entry 7125082

Structure parameters

• Formula: C144 H126 Br12 Mn18 N24 Na6 O66
• Calculated formula: C144 H126 Br12 Mn18 N24 Na6 O66
• SMILES: C1c2c(cccc2)[O]2[Mn]34([N]=1O[Mn]15([N]([O]6[Mn]7([O]31)([O]1c3c(cccc3)C=[N]7[O]4[Na]32([OH2])[O]2c4c(cccc4)C=[N]4[O]7[Mn]89([N](=Cc%10c(cccc%10)[O]9[Na]97([OH2])[O]7c%10c(cccc%10)C=[N]%10[O]%11[Mn]%12%13([N](=Cc%14c(cccc%14)[O]%13[Na]%13%11([OH2])[O]%11c%14c(cccc%14)C=[N]%14[O]%15[Mn]%16%17([N](=Cc%18c(cccc%18)[O]%17[Na]%17%15([O]%15[N]%18[Mn]%19([O]%20[Mn]%21%22([N](=Cc%23c(cccc%23)[O]%21[Na]%21([O]%23[N]%24[Mn]%25([O]%26[Mn]%27%28([N](=Cc%29c(cccc%29)[O]%27[Na]61([OH2])[O]%28[N]1[Mn]%23%26([O]%21c6c(cccc6)C=1)(Br)[OH2])O%25)Br)(Oc1c(C=%24)cccc1)([OH2])[O]=CN(C)C)([OH2])[O]%22[N]1[Mn]%15%20([O]%17c6c(cccc6)C=1)(Br)[OH2])O%19)Br)(Oc1c(C=%18)cccc1)([OH2])[O]=CN(C)C)[OH2])O[Mn]16(N([O]%13[Mn]%11%14(Br)([OH2])[O]%161)=Cc1c(O6)cccc1)([OH2])[O]=CN(C)C)Br)O[Mn]16([N]([O]9[Mn]7%10(Br)([OH2])[O]%121)=Cc1c(O6)cccc1)([OH2])[O]=CN(C)C)Br)O[Mn]16([N]([O]3[Mn]24(Br)([OH2])[O]81)=Cc1c(O6)cccc1)([OH2])[O]=CN(C)C)Br)(Br)[OH2])=Cc1c(O5)cccc1)([OH2])[O]=CN(C)C)Br
• Title of publication: A hexameric [MnNa₆] wheel based on [MnO]⁷⁺ sub-units.
• Authors of publication: Manoli, Maria; Inglis, Ross; Piligkos, Stergios; Yanhua, Lan; Wernsdorfer, Wolfgang; Brechin, Euan K.; Tasiopoulos, Anastasios J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 87
• Pages of publication: 12829 - 12832
• a: 44.3099 ± 0.0012 Å
• b: 44.3099 ± 0.0012 Å
• c: 21.2242 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 36088 ± 2 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.2089
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No