Information card for entry 7104877

Structure parameters

• Formula: C138 H116 Cl3 Mn12 N37 O40
• Calculated formula: C134 H102 Cl3 Mn12 N36 O36
• SMILES: c1ccnc(C2c3cccc[n]3[Mn]3456[N]=2O[Mn]2789%10[N](=C(c%11ccccn%11)c%11cccc[n]2%11)O[Mn]2%11%12%13%14[n]%15ccccc%15C(=[N]2O[Mn]2%15%16%17%18%14([O]%14%19[Mn]%20%21%22%23%17O[N]%17=C(c%24ccccn%24)c%24cccc[n]%24[Mn]%24%25%17([O]%17[Mn]%26([n]%27ccccc%27C(=[N]%26O%11)c%11ncccc%11)([O]%12%15)(O[N]%24=C(c%11ccccn%11)c%11cccc[n]%25%11)O[N]%11=C(c%12cccc[n]%12[Mn]%17%11([O]72[Mn]27%11%10%18%14(O[N]%10=C(c%12[n](cccc%12)[Mn]%12%11%10(O[N]%10=C(c%11[n](cccc%11)[Mn]%11%10([O]3[Mn]3%19([n]%10ccccc%10C(c%10ccccn%10)=[N]3O%11)[OH]C)([O]2%12)O[N]5=C(c2ccccn2)c2cccc[n]62)c2ncccc2)([O]%207)O[N]%22=C(c2ccccn2)c2cccc[n]%232)c2ncccc2)[O]49)[OH]C)c2ccccn2)[O]%16%21)[O]8%13)c2ncccc2)c1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: A cationic 24-MC-8 manganese cluster with ring metals possessing three oxidation states [Mn^II^~4~Mn^III^~6~Mn^IV^~2~(μ~4~-O)~2~(μ~3~-O)4(μ~3~-OH)~4~(μ~3~-OCH~3~)~2~(pko)~12~](OH)(ClO~4~)~3~
• Authors of publication: Dendrinou-Samara, Catherine; Zaleski, Curtis M.; Evagorou, Andri; Kampf, Jeff W.; Pecoraro, Vincent L.; Kessissoglou, Dimitris P.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 21
• Pages of publication: 2668 - 2669
• a: 29.6517 ± 0.0012 Å
• b: 29.6517 ± 0.0012 Å
• c: 17.6036 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15477.5 ± 1.4 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No