Information card for entry 4110611

Structure parameters

• Formula: C36 H40 Br16 Cl8 Mn12 O48
• Calculated formula: C36 H24 Br16.02 Cl8.376 Mn12 O48
• Title of publication: The Properties of the [Mn12O12(O2CR)16(H2O)4] Single-Molecule Magnets in Truly Axial Symmetry: [Mn12O12(O2CCH2Br)16(H2O)4].4CH2Cl2
• Authors of publication: Nicole E. Chakov; Sheng-Chiang Lee; Andrew G. Harter; Philip L. Kuhns; Arneil P. Reyes; Stephen O. Hill; N. S. Dalal; Wolfgang Wernsdorfer; Khalil A. Abboud; George Christou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 6975 - 6989
• a: 26.9948 ± 0.0016 Å
• b: 26.9948 ± 0.0016 Å
• c: 12.7245 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9272.6 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No