Information card for entry 1548766

Structure parameters

• Formula: C66 H55 Mn3 N7 O15 Sc
• Calculated formula: C66 H55 Mn3 N7 O15 Sc
• SMILES: [Mn]12345O[Mn]678(O1)O[Mn]1(O2)(OC(=[O][Sc]([O]=C(O3)C)([O]=C(O6)C)[O]=CN(C)C)C)OC(c2c(cccc2)c2cc(c3ccccc3C(O4)(c3[n]5cccc3)c3ccccn3)cc(c2)c2c(C(O7)(c3[n]8cccc3)c3ccccn3)cccc2)(c2[n]1cccc2)c1ccccn1.O
• Title of publication: Reduction potentials of heterometallic manganese-oxido cubane complexes modulated by redox-inactive metals
• Authors of publication: Emily Y. Tsui; Theodor Agapie
• Journal of publication: Proceedings of the National Academy of Sciences of the United States of America
• Year of publication: 2013
• Journal volume: 110
• Pages of publication: 10084 - 10088
• a: 13.8808 ± 0.0006 Å
• b: 14.6307 ± 0.0006 Å
• c: 14.8415 ± 0.0006 Å
• α: 84.969 ± 0.002°
• β: 82.052 ± 0.002°
• γ: 78.193 ± 0.002°
• Cell volume: 2916.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.542
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No