Information card for entry 4315263

Structure parameters

• Formula: C186 H174 Mn9 N12 O46
• Calculated formula: C186 H174 Mn9 N12 O46
• SMILES: [C@@H]1([O]2[Mn]3456[N](=C1c1ccccc1)O[Mn]178(O[N]3=C([C@H]([O]6[Mn]369[N](=C(c%10ccccc%10)[C@@H](c%10ccccc%10)O6)O[Mn]6%10([N](O[Mn]%112([N](=C(c2ccccc2)[C@H](O%11)c2ccccc2)O9)([OH2])[O]36)=C(c2ccccc2)[C@@H](c2ccccc2)O%10)([O]5[C@@H](C(=[N]4O1)c1ccccc1)c1ccccc1)[OH]C)c1ccccc1)c1ccccc1)O[N]1=C(c2ccccc2)[C@H](c2ccccc2)[O]2[Mn]3451[N](O7)=C(c1ccccc1)[C@@H]([O]5[Mn]156[N](=C(c7ccccc7)[C@H](c7ccccc7)O5)O[Mn]57([N](O[Mn]92([N](=C(c2ccccc2)[C@@H](O9)c2ccccc2)O6)([OH2])[O]15)=C(c1ccccc1)[C@H](c1ccccc1)O7)([O]4[C@H](C(=[N]3O8)c1ccccc1)c1ccccc1)[OH]C)c1ccccc1)c1ccccc1.CO.CO.CO.CO.CO.CO.CO.OC.CO.CO.CO.CO.CO.CO.CO.CO
• Title of publication: α-Benzoin Oxime in Higher Oxidation State 3d Metal Cluster Chemistry: Structural and Magnetic Study of a New MnIII9 Complex
• Authors of publication: Evangelia S. Koumousi; Manolis J. Manos; Christos Lampropoulos; Anastasios J. Tasiopoulos; Wolfgang Wernsdorfer; George Christou; Theocharis C. Stamatatos
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 3077 - 3079
• a: 14.6788 ± 0.0004 Å
• b: 16.0304 ± 0.0005 Å
• c: 20.8869 ± 0.0006 Å
• α: 99.207 ± 0.002°
• β: 100.439 ± 0.002°
• γ: 106.774 ± 0.003°
• Cell volume: 4508.7 ± 0.2 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: 0.1376
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No