Information card for entry 4308812

Structure parameters

• Formula: C106 H152 Fe12 N12 O42
• Calculated formula: C106 H152 Fe12 N12 O42
• SMILES: CC12C[O]34[Fe]5678[O](C1)[Fe]19%10%11[O](C2)[Fe]2%124([O]71CC1(C)C[O]2[Fe]243([O]3[Fe]7%13([N](=C(c%14c(cccc%14)O%13)C)CC[O]27)([O]=C(C)O4)OC(C)=[O][Fe]2473[NH2]CC[O]7[Fe]3([O]52)([O]2[Fe]57%13([N](=C(c%14c(O%13)cccc%14)C)CC2)[O]3CC[N]5=C(c2c(cccc2)O7)C)([O]=C(C)O6)OC(=[O]4)C)[O]8C1)[O]1[Fe]234([NH2]CC[O]3[Fe]31([O]1CC[N]5=C(c6c(O[Fe]7815[N](=C(c1c(cccc1)O7)C)CC[O]38)cccc6)C)([O]=C(C)O%12)OC(C)=[O]2)[O]9[Fe]12([N](=C(c3c(cccc3)O1)C)CC[O]%102)([O]=C(C)O%11)OC(C)=[O]4.N#CC.N#CC.CCOCC.N#CC.N#CC.CCOCC
• 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: 11.3921 ± 0.0011 Å
• b: 16.9719 ± 0.0015 Å
• c: 17.5613 ± 0.0017 Å
• α: 73.557 ± 0.011°
• β: 85.583 ± 0.012°
• γ: 74.759 ± 0.011°
• Cell volume: 3142 ± 0.6 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: 0.0854
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No