Information card for entry 4314749

Structure parameters

• Formula: C116 H224 Mn12 O48
• Calculated formula: C116 H224 Mn12 O48
• Title of publication: Binding of Higher Alcohols onto Mn12 Single-Molecule Magnets (SMMs): Access to the Highest Barrier Mn12 SMM
• Authors of publication: Christos Lampropoulos; Gage Redler; Saiti Data; Khalil A. Abboud; Stephen Hill; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1325 - 1336
• a: 29.81 ± 0.005 Å
• b: 25.142 ± 0.005 Å
• c: 20.156 ± 0.004 Å
• α: 90°
• β: 90.097 ± 0.003°
• γ: 90°
• Cell volume: 15107 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No