Information card for entry 1548764

Structure parameters

• Formula: C69 H54 Mn3 N6 O13 Zn
• Calculated formula: C69 H54 Mn3 N6 O13 Zn
• SMILES: [Zn]12345[O]6[Mn]789([n]%10c(C(c%11c(c%12cc%13cc(c%12)c%12c(cccc%12)C%12(c%14cccc[n]%14[Mn]%146([O]2[Mn]2([n]6c(C(c%15c%13cccc%15)(c%13ccccn%13)O2)cccc6)([O]17)([O]8%14)[O]=C(C)O4)([O]=C(C)O5)O%12)c1ccccn1)cccc%11)(c1ccccn1)O9)cccc%10)[O]=C(C)O3.c1ccccc1
• 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: 13.5517 ± 0.0007 Å
• b: 15.2198 ± 0.0008 Å
• c: 16.9998 ± 0.0008 Å
• α: 70.865 ± 0.002°
• β: 81.612 ± 0.002°
• γ: 82.158 ± 0.003°
• Cell volume: 3262.4 ± 0.3 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: 0.0721
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No