Information card for entry 7042650

Structure parameters

• Formula: C217 H233 Br16 Mn16 N21 Na4 O49
• Calculated formula: C217 H228 Br16 Mn16 N21 Na4 O49
• SMILES: [Br]1[Mn]2345[Br][Mn]6789[Br][Mn]%10%11%121[O]1[Na]%13%14%15%16([O]3c3c(C=[N]5[C@@H](C[O]2[Mn](Br)([O]6C[C@H]([N]9=Cc2cccc([O]%15C)c2[O]7%14)c2ccccc2)[O]%10C[C@H]([N]%12=Cc2cccc([O]%16C)c12)c1ccccc1)c1ccccc1)cccc3[O]%13C)[O]48%11.[Br]1[Mn]2345[Br][Mn]6789[O]%10[Na]%11%12%13%14%15[O]3c3c(C=[N]5[C@@H](C[O]2[Mn]([O]7C[C@H]([N]9=Cc2cccc([O]%12C)c%102)c2ccccc2)([O]2[Mn]51([Br]6)([O]%13c1c(C=[N]5[C@@H](C2)c2ccccc2)cccc1[O]%14C)[O]48%15)([OH]C)([OH2])[N]#CC)c1ccccc1)cccc3[O]%11C.[Br-].[Br]1[Mn]2345[Br][Mn]6789[Br][Mn]%10%11%121[N]1[C@@H](C[O]%10[Mn]%10([O]2C[C@H]([N]5=Cc2cccc5[O]([Na]%13%14([O]3c25)([O]7c2c(C=[N]9[C@@H](C[O]6%10)c3ccccc3)cccc2[O]%13C)([O]%11c2c(C=1)cccc2[O]%14C)[O]48%12)C)c1ccccc1)(OC)([N]#CC)N#CC)c1ccccc1.[Br-].[Br]1[Mn]2345[Br][Mn]6789[Br][Mn]%10%11%121[N]1[C@@H](C[O]%10[Mn]%10(Br)([O]3C[C@H]([N]2=Cc2cccc3[O]([Na]%13%14([O]4c23)([O]%11c2c(C=1)cccc2[O]%13C)([O]8c1c(C=[N]6[C@@H](C[O]7%10)c2ccccc2)cccc1[O]%14C)[O]59%12)C)c1ccccc1)[OH2])c1ccccc1.OC.C(#N)C.OC.N#CC.OC.N#CC.OC.N#CC.N#CC.N#CC.OC
• Title of publication: Syntheses, structures, chiroptical and magnetic properties of chiral clusters built from Schiff bases: a novel [MnIIMnIII6NaI2] core
• Authors of publication: Escuer, Albert; Mayans, Julia; Font-Bardia, Merce; Górecki, Marcin; Di Bari, Lorenzo
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 16.5448 ± 0.0015 Å
• b: 19.9112 ± 0.0019 Å
• c: 20.663 ± 0.002 Å
• α: 114.549 ± 0.004°
• β: 91.914 ± 0.005°
• γ: 90.337 ± 0.004°
• Cell volume: 6186.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No