Information card for entry 4311432

Structure parameters

• Formula: C34 H38 Cl2 Fe3 N3 O12
• Calculated formula: C34 H38 Cl2 Fe3 N3 O12
• SMILES: c12ccccc1C=[N]1CC[O]3[Fe]451(O2)[O]1CC[N]2=Cc6c(cccc6)O[Fe]612([O]1CC[N]2=Cc7c(cccc7)O[Fe]312([O]=C(C)O6)OC(C)=[O]5)[O]=C(C)O4.C(Cl)Cl
• Title of publication: Synthesis and Characterization of a New Family of Bi-, Tri-, Tetra-, and Pentanuclear Ferric Complexes
• Authors of publication: Colette Boskovic; Andreas Sieber; Grégory Chaboussant; Hans U. Güdel; Jürgen Ensling; Wolfgang Wernsdorfer; Antonia Neels; Gael Labat; Helen Stoeckli-Evans; Stefan Janssen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5053 - 5068
• a: 17.9897 ± 0.0008 Å
• b: 13.8773 ± 0.0006 Å
• c: 31.0893 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7761.4 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 0.654
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No