Information card for entry 7015441

Structure parameters

• Formula: C50 H80 Fe6 N6 O24 S2
• Calculated formula: C50 H80 Fe6 N6 O24 S2
• SMILES: C([NH+](CC)CC)C.[Fe]12345[O]=S6(=O)O[Fe]789([N](=C(c%10c(cccc%10)O7)C)O[Fe]7%10%11(O[N]%12=C(c%13c(cccc%13)O[Fe]%12([OH]C)([O]8C)([O]497)O6)C)[O](C)[Fe]467([N](=C(c8c(cccc8)O4)C)O2)[O](C)[Fe]2(Oc4ccccc4C(C)=[N]2O1)([OH]C)([O]5%106)[O]=S(O%11)(=O)O7)[O]3C.C(C)[NH+](CC)CC
• Title of publication: Hexa- and octanuclear iron(III) salicylaldoxime clusters.
• Authors of publication: Mason, Kevin; Gass, Ian A.; White, Fraser J.; Papaefstathiou, Giannis S.; Brechin, Euan K.; Tasker, Peter A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 2875 - 2881
• a: 19.9693 ± 0.0006 Å
• b: 14.206 ± 0.0004 Å
• c: 22.7462 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6452.7 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No