Information card for entry 5000296

Structure parameters

• Formula: C182 H193 Mn18 N7 O74 P12
• Calculated formula: C191 H156 Mn18 N6 O74 P12
• Title of publication: Single-Molecule Magnets: Ligand-Induced Core Distortion and Multiple Jahn-Teller Isomerism in [Mn12O12(O2CMe)8(O2PPh2)8(H2O)4]
• Authors of publication: Colette Boskovic; Maren Pink; John C. Huffman; David N. Hendrickson; George Christou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 9914 - 9915
• a: 55.071 ± 0.004 Å
• b: 33.491 ± 0.003 Å
• c: 27.331 ± 0.002 Å
• α: 90°
• β: 114.966°
• γ: 90°
• Cell volume: 45699 ± 7 ų
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.6418
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No