Information card for entry 7042647

Structure parameters

• Formula: C108 H112 Br6 Mn7 N10 Na2 O21
• Calculated formula: C108 H112 Br6 Mn7 N10 Na2 O21
• SMILES: [Br]1[Mn]2345[O]6[Mn]789([O]%10[Mn]%11%12%13([O]%14[Na]%15%16%17([O]2c2c(C=[N]4[C@@H](C6)c4ccccc4)cccc2[O]%15C)([O](c2cccc(C=[N]%12[C@@H](C%10)c4ccccc4)c%142)C)[O]2[Mn]41([O]7C[C@H]([N]4=Cc1cccc([O]%16C)c21)c1ccccc1)([O]3%11%17)[Br]%13)[Br]5)[O]1[Mn]2345[O]6[Na]7%10%11%12([O](c%13cccc(C=[N]3[C@@H](C1)c1ccccc1)c6%13)C)[O]1[Mn]36([O]8C[C@H]([N]3=Cc3cccc([O]7C)c13)c1ccccc1)([O]2%12[Mn]12([O]9C[C@H]([N]2=Cc2cccc([O]%11C)c2[O]%101)c1ccccc1)([Br]6)[Br]5)[Br]4.N#CC.N#CC.N#CC.N#CC.CCOCC
• 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: 14.2067 ± 0.0006 Å
• b: 14.5629 ± 0.0007 Å
• c: 16.5401 ± 0.0008 Å
• α: 91.435 ± 0.002°
• β: 112.245 ± 0.002°
• γ: 110.988 ± 0.002°
• Cell volume: 2905.6 ± 0.2 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: 0.0393
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No