Information card for entry 4306660

Structure parameters

• Formula: C110 H120 Mn13 N13 O51
• Calculated formula: C72 H44 Mn13 O38
• SMILES: c1c2C3=[O][Mn]4567[OH]8[Mn]9%10%11%12[O]=C(c%13c2c(cc1)ccc%13)O[Mn]12%13%14[O]=C%15O[Mn]%16%17%18([O]=C(O9)c9cccc%19c9c(C9=[O][Mn]%20%218[O]=C(O5)c5cccc8c5c(C5=[O][Mn]%22%23%24%25[O]=C%26c%27c%28c(C%29=[O][Mn]%30%31%32%33[O]=C(O[Mn]%34%35%36[O]=C%37c%38c%39c(C%40=[O][Mn]%41%42(O%26)([O]%26%43%34[Mn]%34([OH]4[Mn]%26(O5)(O%40)([OH]%23%42)[O]7%24[Mn]4%43([O]%10%16%20[Mn](O%29)(O9)([O]%22%30%414)([OH]%21%25)[OH]%18%33)([O]6%111%34)[O]%13%17%31)(O3)(O%37)[OH]%14%35)[OH]%32%36)cccc%39ccc%38)c1cccc3c1c%15ccc3)cccc%28ccc%27)ccc8)ccc%19)[OH]%122
• Title of publication: Synthesis, Magnetism, and High-Frequency EPR Spectroscopy of a Family of Mixed-Valent Cuboctahedral Mn13 Complexes with 1,8-Naphthalenedicarboxylate Ligands
• Authors of publication: Christos Lampropoulos; Changhyun Koo; Stephen O. Hill; Khalil Abboud; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11180 - 11190
• a: 17.1761 ± 0.001 Å
• b: 22.9617 ± 0.0014 Å
• c: 24.9168 ± 0.0015 Å
• α: 74.456 ± 0.001°
• β: 85.032 ± 0.001°
• γ: 86.978 ± 0.001°
• Cell volume: 9427.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1664
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No