Information card for entry 7042648

Structure parameters

• Formula: C110 H117 Br8 Mn8 N12 Na2 O26.5
• Calculated formula: C110 H114 Br8 Mn8 N12 Na2 O26.5
• SMILES: [Mn]12345[Br][Mn]6789[Br][Mn]%10%11([Br]1)([O]1[Mn]%12(Br)([O]2C[C@@H]([N]5=Cc2cccc5[O]([Na]%13%14([O]3c25)([O]7c2c(C=[N]9[C@H](C[O]6%12)c3ccccc3)cccc2[O]%13C)[O]%10c2c(C=[N]%11[C@H](C1)c1ccccc1)cccc2[O]%14C)C)c1ccccc1)[OH2])[O]48.[Mn]12345=[O]6[Na]789%10[O](c%11cccc(C=[N]5[C@H](C[O]3[Mn]3([O]5[Mn]%12%13([Br]2)([Br][Mn]2%14([Br]1)([O]3C[C@@H]([N]%14=Cc1cccc([O]%10C)c1[O]92)c1ccccc1)[O]4%12)[O]7c1c(C=[N]%13[C@H](C5)c2ccccc2)cccc1[O]8C)([OH]C)([OH2])[OH2])c1ccccc1)c6%11)C.[Br-].N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.OC.O.O
• 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: 20.2507 ± 0.0007 Å
• b: 16.3807 ± 0.0006 Å
• c: 20.7092 ± 0.0008 Å
• α: 90°
• β: 115.848 ± 0.001°
• γ: 90°
• Cell volume: 6182.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No