Information card for entry 1565238

Structure parameters

• Formula: C94 H74 Mn5 N24 O12
• Calculated formula: C94 H74 Mn5 N24 O12
• SMILES: C12c3cccc(c3)C3=[N]4[N]5=C(O[Mn]674([N]4=C(c8c(cccc8)O6)O[Mn]68([N]=1[N]1=C(c9c(cccc9)O[Mn]91(O2)([N]1[N]2=C(O9)c9ccccc9O[Mn]2([n]2ccccc2)(N=N#N)OC=1c1cccc(C(=[N]46)O7)c1)[n]1ccccc1)O8)([n]1ccccc1)[n]1ccccc1)[n]1ccccc1)c1ccccc1O[Mn]5([n]1ccccc1)(O3)N=N#N.n1ccccc1.c1ccccn1.n1ccccc1.c1ccccn1
• 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: 22.7117 ± 0.0015 Å
• b: 14.5551 ± 0.001 Å
• c: 27.4 ± 0.003 Å
• α: 90°
• β: 91.973 ± 0.007°
• γ: 90°
• Cell volume: 9052.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No