Information card for entry 4303921

Structure parameters

• Formula: C54 H42 F12 Mn4 N6 O13
• Calculated formula: C54 H42 F12 Mn4 N6 O13
• SMILES: [Mn]1234([O]56[Mn]78([O]=C(C(F)(F)F)O[Mn]9%10%11%12%13[N](c%14c(cccc%14)[O]28%12)=C(C)c2cccc(C(C)=[N]9c8ccccc8[O]9%13[Mn]8%126([N](c6c5cccc6)=C(C)c6cccc(C(C)=[N]9c5ccccc5[O]1%11%12)[n]86)[O]=C(O3)C(F)(F)F)[n]%102)[O]=C(C(F)(F)F)O7)[O]=C(C(F)(F)F)O4.C1CCCO1
• Title of publication: Ligand-Controlled Magnetic Interactions in Mn4 Clusters
• Authors of publication: Erik Kampert; Femke F. B. J. Janssen; Danil W. Boukhvalov; Jaap C. Russcher; Jan M. M. Smits; René de Gelder; Bas de Bruin; Peter C. M. Christianen; Uli Zeitler; Mikhail I. Katsnelson; Jan C. Maan; Alan E. Rowan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11903 - 11908
• a: 18.524 ± 0.003 Å
• b: 19.288 ± 0.004 Å
• c: 19.418 ± 0.002 Å
• α: 90°
• β: 106.242 ± 0.01°
• γ: 90°
• Cell volume: 6661 ± 1.9 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 6
• 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: 0.1765
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections: 0.2337
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.2337
• Goodness-of-fit parameter for all reflections: 0.976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No