Information card for entry 1565239

Structure parameters

• Formula: C143 H163 Mn10 N31 O54
• Calculated formula: C143 H163 Mn10 N31 O54
• SMILES: [Mn]12345Oc6ccccc6C6O[Mn]789([N]([N]1=6)=C(O2)c1cccc(c1)C1O[Mn]26%10([N]%11[N]=1[Mn]1%12(OC=%11c%11ccccc%11O2)(Oc2ccccc2C2O[Mn]%11%13%14([N]([N]1=2)=C(O%12)c1cccc(c1)C1O[Mn]2%12%15([N]%16[N]=1[Mn]1(OC=%16c%16ccccc%16O2)(OC(c2c(O%11)cccc2)=[N]%13[N]1=C(O%14)c1cccc(c1)C(O7)=[N]%12[N]8=C(O%15)c1ccccc1O9)([O]=CN(C)C)[O]=CN(C)C)[O]=CN(C)C)[O]=CN(C)C)[O]=CN(C)C)OC1c2cccc(C7=[N]8[Mn]9%11([N]%12=C(c%13cccc(C(=[N]%14[Mn]%15(OC(c%16c(O3)cccc%16)=[N]4%14)(Oc3ccccc3C(O%11)=[N]8%15)(O7)[OH2])O5)c%13)O[Mn]34([N]%12=C(O9)c5ccccc5O3)([N]=1[N]6=C(O4)c1ccccc1O%10)[OH2])([OH2])[O]=CN(C)C)c2)[OH2].O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O.O.O.O.O.O.O.O.O
• Title of publication: Construction and magnetic properties of hemicyclic “phoenix crown” manganese clusters: Molecular assembly from {Mn5} to {Mn10} cluster
• Authors of publication: Tang, Qun; Yang, Yanli; Cheng, Ze; Chen, Xiuni; Lin, Qingmei; Zou, Zhiming; Zou, Hua-Hong; Liang, Fu-Pei
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 504
• Pages of publication: 119438
• a: 30.019 ± 0.003 Å
• b: 19.632 ± 0.002 Å
• c: 28.963 ± 0.003 Å
• α: 90°
• β: 111.683 ± 0.002°
• γ: 90°
• Cell volume: 15861 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No