Information card for entry 4301924

Structure parameters

• Common name: [NaFe(III)6(bmsae)6(OMe)6]Cl.30H2O (8)
• Formula: C66 H138 Br6 Cl Fe6 N6 Na O54
• Calculated formula: C66 H78 Br6 Cl0.99 Fe6 N6 Na O54
• SMILES: c12c(cc(cc1C=[N]1CC[O]34[Fe]561(O2)[O](C)[Fe]1274[N](=Cc4c(c(cc(c4)Br)OC)O1)CC[O]12[Na]2483[O]39CC[N]%10=Cc%11c(c(cc(c%11)Br)OC)O[Fe]13%10([O](C)[Fe]13%109[N](=Cc9c(c(cc(c9)Br)OC)O1)CC[O]43[Fe]134([N](=Cc9c(c(cc(c9)Br)OC)O1)CC[O]23[Fe]12([O]4C)([N](=Cc3c(c(cc(c3)Br)OC)O1)CC[O]582)[O]6C)[O]%10C)[O]7C)Br)OC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Cl-]
• 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: 37.1998 ± 0.0005 Å
• b: 37.1998 ± 0.0005 Å
• c: 37.1998 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 51478 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 230
• Hermann-Mauguin space group symbol: I a -3 d
• Hall space group symbol: -I 4bd 2c 3
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.2186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No