Information card for entry 4301922

Structure parameters

• Common name: [Fe(II)7(Hbmsae)6(OMe)6]Cl2.6H2O (6)
• Formula: C66 H96 Br6 Cl2 Fe7 N6 O30
• Calculated formula: C66 H84 Br6 Cl2 Fe7 N6 O30
• SMILES: c12c3cc(cc1C=[N](CCO)[Fe]1456[O]2[Fe]278([N](=Cc9c%10[O]7[Fe]7%11%12([O]%13c%14c(cc(cc%14C=[N]7CCO)Br)[O](C)[Fe]7%14%15%13[O]%11([Fe]%11%13([O]12C)([O]1(C)[Fe]2%16([O]%17[Fe]%181([N](=Cc1c%17c(cc(c1)Br)[O]2C)CCO)([O]%14c1c(cc(cc1CN7CCO)Br)[O]%18C)[O]%15%11C)([N](=Cc1c(c(cc(c1)Br)[O]5C)[O]4%16)CCO)[O]6%13C)[O]8%12C)C)[O](c%10cc(c9)Br)C)CCO)[O]3C)Br.[Cl-].O.O.O.[Cl-].O.O.O
• Title of publication: Molecular Magnets Containing Wheel Motifs
• Authors of publication: Norihisa Hoshino; Ayuk M. Ako; Annie K. Powell; Hiroki Oshio
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3396 - 3407
• a: 14.8631 ± 0.0007 Å
• b: 14.8631 ± 0.0007 Å
• c: 36.46 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6975.4 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.2075
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No