Information card for entry 4303920

Structure parameters

• Formula: C59 H67 Mn4 N9 O15
• Calculated formula: C59 H67 Mn4 N9 O15
• SMILES: [Mn]123456[O]78[Mn]9%10%11%12%13[O]%14%15[Mn]%168([O]1([Mn]1%14([O]2%10c2c([N]%11=C(c8[n]%13c(C(=[N]%12c%10c%15cccc%10)C)ccc8)C)cccc2)([O]=C(O9)C)OC(=[O]1)C)c1c([N]6=C(c2[n]5c(C(=[N]4c4c7cccc4)C)ccc2)C)cccc1)([O]=C(O3)C)OC(=[O]%16)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
• 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: 11.4395 ± 0.0014 Å
• b: 19.923 ± 0.004 Å
• c: 27.66 ± 0.005 Å
• α: 90°
• β: 101.527 ± 0.01°
• γ: 90°
• Cell volume: 6176.8 ± 1.8 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections: 1.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No