Information card for entry 4312473

Structure parameters

• Formula: C56 H92 Fe4 N4 O18
• Calculated formula: C56 H92 Fe4 N4 O18
• SMILES: [n]1(c(cccc1)C)[Fe]1234[O]5[Fe]67([O]=C(C(C)(C)C)O1)(OC(C(C)(C)C)=[O]2)[O]=C(C(C)(C)C)O[Fe]12([n]8c(cccc8)C)([O]6[Fe]5(OC(C(C)(C)C)=[O]3)([O]=C(C(C)(C)C)O1)(OC(C(C)(C)C)=[O]2)[O]=C(C(C)(C)C)O4)[O]=C(C(C)(C)C)O7.C(#N)C.C(#N)C
• Title of publication: Experimental and Theoretical Electron Density Distribution and Magnetic Properties of the Butterfly-like Complex [Fe4O2(O2CCMe3)8(NC5H4Me)2].2CH3CN
• Authors of publication: Jacob Overgaard; David E. Hibbs; Eva Rentschler; Grigore A. Timco; Finn K. Larsen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 7593 - 7601
• a: 12.6926 ± 0.0007 Å
• b: 12.9134 ± 0.0008 Å
• c: 13.4732 ± 0.0008 Å
• α: 115.372 ± 0.002°
• β: 107.702 ± 0.003°
• γ: 102.731 ± 0.002°
• Cell volume: 1735.95 ± 0.19 ų
• Cell temperature: 16 ± 5 K
• Ambient diffraction temperature: 16 ± 5 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: 0.025
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.643 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No