Information card for entry 4109156

Structure parameters

• Formula: C42 H54 Mn3 N3 O12
• Calculated formula: C42 H54 Mn3 N3 O12
• Title of publication: A Record Anisotropy Barrier for a Single-Molecule Magnet
• Authors of publication: Constantinos J. Milios; Alina Vinslava; Wolfgang Wernsdorfer; Stephen Moggach; Simon Parsons; Spyros P. Perlepes; George Christou; Euan K. Brechin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 2754 - 2755
• a: 12.912 ± 0.0002 Å
• b: 23.553 ± 0.0004 Å
• c: 15.19 ± 0.0003 Å
• α: 90°
• β: 107.549 ± 0.001°
• γ: 90°
• Cell volume: 4404.53 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections: 0.1555
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No