Information card for entry 7112101

Structure parameters

• Formula: C80 H148 Mn12 N8 O40
• Calculated formula: C80 H148 Mn12 N8 O40
• SMILES: CC1c2cc(C)cc3c2O[Mn]2456[N]=1O[Mn]1([O]2C)([O]4C)([OH]C)[O]2CC[N]47Cc8cc(C)cc9C(C)=[N]%10O[Mn]%11%12([OH]C)([O](C)[Mn]%13%10(Oc89)([O]%11C)[O](C)[Mn]27(OCC4)([O]%13C)[O]1C)[O]1CC[N]24Cc7cc(C)cc8C(C)=[N]9O[Mn]%10%11([OH]C)([O](C)[Mn]%139(Oc78)([O]%10C)[O](C)[Mn]12(OCC4)([O]%13C)[O]%12C)[O]1[Mn]247([O]%11C)[N](CC1)(CCO2)Cc1cc(C)cc2C(C)=[N]8O[Mn]9%10([O]%11CC[N]%12(C3)CCO[Mn]%11%12([O]5C)([O]6C)[O]9C)([OH]C)[O](C)[Mn]8(Oc12)([O]%10C)([O]4C)[O]7C
• Title of publication: 'Converting' an hexametallic MnIII wheel to a dodecametallic MnIII wheel via ligand oximation
• Authors of publication: Brechin, Euan K.; Sanz, Sergio; Frost, Jamie M.; Lusby, Paul J.; Piligkos, Stergios; Pitak, Mateusz B.; Coles, Simon J.
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3310
• a: 18.454 ± 0.006 Å
• b: 37.41 ± 0.011 Å
• c: 20.409 ± 0.007 Å
• α: 90°
• β: 114.966 ± 0.004°
• γ: 90°
• Cell volume: 12773 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1285
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No