Information card for entry 4311433

Structure parameters

• Formula: C52 H50 Cl2 Fe3 N3 O12
• Calculated formula: C52 H50 Cl2 Fe3 N3 O12
• SMILES: [Fe]12345[N](=C(c6c(O2)cccc6)c2ccccc2)CC[O]3[Fe]236([N](=C(c7c(O2)cccc7)c2ccccc2)CC[O]3[Fe]23([N](=C(c7c(O2)cccc7)c2ccccc2)CC[O]13)([O]=C(O4)C)OC(=[O]6)C)[O]=C(O5)C.ClCCl
• 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: 9.7371 ± 0.0011 Å
• b: 40.685 ± 0.004 Å
• c: 13.1279 ± 0.0015 Å
• α: 90°
• β: 106.802 ± 0.009°
• γ: 90°
• Cell volume: 4978.6 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2085
• Residual factor for significantly intense reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.2083
• Weighted residual factors for all reflections included in the refinement: 0.2499
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No