Information card for entry 7224001

Structure parameters

• Formula: C94 H90 Mn8 N8 O28
• Calculated formula: C94 H90 Mn8 N8 O28
• SMILES: C1(c2ccccc2)=[O][Mn]234(OC(=[O][Mn]5678[O]9Cn%10[n](c(C)cc%10C)[Mn]%10%11([O]=C(O[Mn]%12%139([n]9n(c(cc9C)C)C[O]%10%12[Mn]9%10([O]5%13[Mn]5%127([O]=C(O%10)c7ccccc7)[O]7Cn%10[n](c(C)cc%10C)[Mn]%10([O]=C(O[Mn]%137([n]7n(c(cc7C)C)C[O]2%10%13)([O]=C(c2ccccc2)O9)[O]385)c2ccccc2)(OC(=O)c2ccccc2)[O]4C(c2ccccc2)=[O]%12)([O]%11C(c2ccccc2)=[O]6)[OH2])O1)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1)[OH2]
• Title of publication: Structural, electrochemical and magnetic analyses of a new octanuclear MnIII2MnII6cluster with linked-defect cubane topology
• Authors of publication: Yang, Fei; Deng, Yong-Kai; Guo, Ling-Yu; Su, Hai-Feng; Jagličić, Zvonko; Feng, Zhen-Yu; Zhuang, Gui-Lin; Zeng, Su-Yuan; Sun, Di
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1329
• a: 14.0134 ± 0.0007 Å
• b: 14.8016 ± 0.0007 Å
• c: 15.2457 ± 0.0006 Å
• α: 105.689 ± 0.005°
• β: 113.922 ± 0.004°
• γ: 103.178 ± 0.005°
• Cell volume: 2570 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No