Information card for entry 4310587

Structure parameters

• Common name: Compound1
• Formula: C36 H18 F54 Mn12 O56
• Calculated formula: C32 F48 Mn12 O58
• Title of publication: Structural Characterization, Magnetic Properties, and Electrospray Mass Spectrometry of Two Jahn-Teller Isomers of the Single-Molecule Magnet Mn~12~O~12~(CF~3~COO)~16~(H~2~O)~4~
• Authors of publication: Hanhua Zhao; Curtis P. Berlinguette; John Bacsa; Andrey V. Prosvirin; Jitendra K. Bera; Shane E. Tichy; Eric J. Schelter; Kim R. Dunbar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 1359 - 1369
• a: 18.128 ± 0.005 Å
• b: 18.128 ± 0.005 Å
• c: 13.048 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4287.9 ± 1.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No