Information card for entry 4109835

Structure parameters

• Common name: Mn12tert-butyl-acetate
• Formula: C101 H191 Mn12 O49
• Calculated formula: C101 H191 Mn12 O49
• Title of publication: The Origin of Transverse Anisotropy in Axially Symmetric Single Molecule Magnets
• Authors of publication: Anne-Laure Barra; Andrea Caneschi; Andrea Cornia; Dante Gatteschi; Lapo Gorini; Leo-Philipp Heiniger; Roberta Sessoli; Lorenzo Sorace
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10754 - 10762
• a: 21.481 ± 0.005 Å
• b: 21.481 ± 0.005 Å
• c: 15.148 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6990 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No