Information card for entry 7106443

Structure parameters

• Formula: C140 H242 B5 F20 Fe7 N18 O40
• Calculated formula: C127 H185 B4 F16 Fe7 N18 O26
• SMILES: [Fe]12345[OH][Fe]678(O[N]9[Fe]%10%11([O]6[Fe]6%12([OH]1)(Oc1c(cc(cc1CN(C)CCCCCCN(Cc1c%13O[Fe]%14%15(O[N]%16[Fe]%17([O]%14[Fe]%14([OH]4)(Oc4c(C=[N]%14O%17)cc(cc4CN(C)CCC=CCCN(Cc4c(O%10)c(C=9)cc(c4)C(C)(C)C)C)C(C)(C)C)(O[N]%15=Cc%13cc(c1)C(C)(C)C)[n]1ccccc1)([OH]3)(Oc1c(CN(CCCCCCN(Cc3c(O7)c(C=[N]8O%12)cc(c3)C(C)(C)C)C)C)cc(cc1C=%16)C(C)(C)C)[n]1ccccc1)([OH]2)[n]1ccccc1)C)C(C)(C)C)C=[N]6O%11)[n]1ccccc1)([OH]5)[n]1ccccc1)[n]1ccccc1.O.O.O.O.OC.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Linking [FeIII3] triangles with "double-headed" phenolic oximes
• Authors of publication: Brechin, Euan
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6018
• a: 16.948 ± 0.0011 Å
• b: 32.864 ± 0.002 Å
• c: 31.135 ± 0.002 Å
• α: 90°
• β: 94.336 ± 0.004°
• γ: 90°
• Cell volume: 17291.9 ± 1.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.1772
• Residual factor for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections: 0.1532
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No