Information card for entry 4348888

Structure parameters

• Formula: C140 H224 Mn21 N9 O95
• Calculated formula: C140 H155 Mn21 N9 O67
• SMILES: [Mn]12345[O]67[Mn]89%10%11[O]%121[Mn]1%13%14%15[O]%165[Mn]56([O]8%13)([O]68[Mn]%137([O]7%17[Mn]%18%19%20%21[O]%223[Mn]3%23%24%25[O]%262[Mn]2%27([O]4%18[Mn]4%18%28%29[N]%30(CC%31C[N]%32%33[Mn]%34%12([O]%18%31)([O]([Mn]%12%18%31([O]%351[Mn]%26([O]2%34CC%33)([O]=C(c1ccccc1)O[Mn]12%26%35[O]%14[Mn]%14%33([NH](CC%34C[N]%35%36[Mn]([O]%15%12)([O]%14%34)(OCC%35)(OCC%36)[O]=C(c%12ccccc%12)[O]%31%26)CC[O]5%33)([O]5[Mn]%12%14%16([N](CC%15C[N]%16([Mn]6%22([O]%12%15)([O]([Mn]6%12%17([O]%21[Mn]%15%17%21%22[N](CC%26C[NH]%31[Mn]%33([O]%20[Mn]7([O]%134)([O]=C(c4ccccc4)O%33)([O]6C(c4ccccc4)=[O]%22)[O]=C(c4ccccc4)O%12)([O]%29CC%30)([O]%15%26)[O]%27CC%31)(CCO%17)CCO%21)OC(=O)c4ccccc4)CC%16)[O]=C(c4ccccc4)O%25)CC8)(CC[O]%23%14)CC5)[OH]1)[O]=C(c1ccccc1)O2)[O]=C(c1ccccc1)O%18)OC(=O)c1ccccc1)CC%32)[O]=C(c1ccccc1)O%11)CC[O]9%28)([O]%193)[O]=C(c1ccccc1)O%24)OC(=O)c1ccccc1)[O]=C(c1ccccc1)O%10.C(#N)C.O.O.O.O.O
• Title of publication: Syntheses, structures and magnetism of mixed-valence Mn19 and Mn21 complexes supported by alkylamine-based alkoxo-bridging ligands
• Authors of publication: Ida, Hiromichi; Shiga, Takuya; Newton, Graham N.; Oshio, Hiroki
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 538
• a: 15.472 ± 0.005 Å
• b: 19.315 ± 0.006 Å
• c: 33.584 ± 0.01 Å
• α: 96.546 ± 0.005°
• β: 102.138 ± 0.004°
• γ: 109.674 ± 0.004°
• Cell volume: 9051 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1729
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No