Information card for entry 4315911

Structure parameters

• Formula: C216 H736 Mn12 Na12 O332
• Calculated formula: C216 H168 Mn12 Na12 O90
• SMILES: C1CC2(c3cc4O[Mn]567(Oc4cc3C1(c1c2cc2c(c1)O[Mn]13([O]4c8c(cc9c(c8)C8(c%10c(cc%11c(c%10)[O]%10[Mn]%12%13([OH2])(Oc%14c(cc%15c(c%14)C%14(c%16c(cc%17c(c%16)O[Mn]%16%18([O]%19c%20c%21cc%22c(c%20)C%20(c%23c(cc%24c(c%23)[O]%13[Mn]%13%10([OH2])(Oc%10cc%23c(cc%10O%13)C%10(c%13c(cc%25c(c%13)O[Mn]%134([OH2])(O%25)Oc4c(cc%25c(c4)C4(c%26c(cc%27c(O[Mn]%28%29([OH2])([O]5%27)[O]7c5c(cc7c(c5)C5(c%27c(cc%30c(c%27)[O]%27[Mn]%31%32([OH2])(Oc%33c(cc%34c(c%33)C%33(c%35c(cc(c(c%35)O%29)O%28)C%34(C)CC%33)C)O%31)Oc%28cc%29c%31cc%28[O]%32[Mn]%28%27([OH2])(Oc%27cc%32c(cc%27O%28)C%27(c%28c(cc%33c(c%28)O[Mn]%28%34([O]%35c%36c(cc%37c(c%36)C%31(CCC%29%37C)C)O[Mn]%29%31%35(Oc%35c(cc%36c(c%35)C%35(CCC%36(c%36cc%37O[Mn]%19(O%21)(Oc%37cc%35%36)([OH2])[O]%18c%18cc%19c(cc%18O%16)C%16(c%18c(cc(c(c%18)O%28)[O]%34%31)C%19(C)CC%16)C)C)C)O%29)[OH2])([OH2])O%33)C%32(CC%27)C)C)O%30)C7(C)CC5)C)O6)c%26)C%25(C)CC4)C)[O]3%13)C%23(CC%10)C)C)O%24)C%22(C)CC%20)C)(O%17)[OH2])C%15(C)CC%14)C)O%12)O%11)C9(C)CC8)C)O1)(O2)[OH2])C)[OH2])C.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].O.O
• Title of publication: A Doughnut-Like (MnIII)12 Metallocycle Formed by a Rigid Angular Bis-Catecholate with a Nanometer-Sized Central Hole
• Authors of publication: Brendan F. Abrahams; Nicholas J. FitzGerald; Richard Robson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5953 - 5956
• a: 30.624 ± 0.004 Å
• b: 51.439 ± 0.006 Å
• c: 32.37 ± 0.004 Å
• α: 90°
• β: 110.29 ± 0.002°
• γ: 90°
• Cell volume: 47827 ± 10 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2793
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.1982
• Weighted residual factors for all reflections included in the refinement: 0.2313
• Goodness-of-fit parameter for all reflections included in the refinement: 0.607
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No