Information card for entry 4308813

Structure parameters

• Formula: C92 H119 Fe11 N10 O39
• Calculated formula: C84 H103 Fe11 N8 O38
• SMILES: [Fe]1234([OH][Fe]5678[O]9[Fe]%10%11(Oc%12ccccc%12C=[N]%11CC[O]3%10)([O]=C(O5)C)OC(=[O][Fe]359([O]2CC[N]4=Cc2c(O1)cccc2)[O]=C(O[Fe]1249[O]63CC3(C)C[O]7[Fe]67%10%11[O]%12[Fe]%13%14([O]%15[Fe]%16%17%18([O]%19[Fe]%20%12(Oc%12ccccc%12C=[N]%20CC%19)([O]=C(O7)C)OC(=[O]%14)C)[O]([Fe]7%15([O]%12[Fe]%14%15%19(Oc%20ccccc%20C=[N]%15CC%12)Oc%12ccccc%12C=[N]%19CC[O]7%14)([O]=C(O%13)C)OC(=[O]%17)C)c7ccccc7C=[N]%18CC[O]6%16)([O]1%10C3)[O]9CC(C)(C[O]52)C[O]84%11)C)C)OC(=O)C.N#CC.N#CC
• Title of publication: High-Nuclearity Mixed-Chelate Ferric Complexes from a New Family of Polynuclear Precursors
• Authors of publication: Colette Boskovic; Hans U. Güdel; Gaël Labat; Antonia Neels; Wolfgang Wernsdorfer; Boujemaa Moubaraki; Keith S. Murray
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3181 - 3189
• a: 17.7648 ± 0.0012 Å
• b: 19.763 ± 0.002 Å
• c: 20.5964 ± 0.0019 Å
• α: 109.091 ± 0.01°
• β: 112.105 ± 0.009°
• γ: 103.271 ± 0.01°
• Cell volume: 5794.9 ± 1.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 0.712
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No