Information card for entry 7023303

Structure parameters

• Formula: C38 H38 Fe2 N4 O6
• Calculated formula: C38 H38 Fe2 N4 O6
• SMILES: O1[Fe]2345Oc6c(C(=[N]2CC(C[N]3=C(c2c1cccc2)C)[O]4[Fe]1234[N](CC(C[N]1=C(c1c(cccc1)O3)C)[O]52)=C(C)c1ccccc1O4)C)cccc6
• Title of publication: Synthesis, crystal structure, magnetic property and DFT calculations of an unusual dinuclear μ2-alkoxido bridged iron(III) complex.
• Authors of publication: Biswas, Rituparna; Diaz, Carmen; Bauzá, Antonio; Frontera, Antonio; Ghosh, Ashutosh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 34
• Pages of publication: 12274 - 12283
• a: 8.823 ± 0.005 Å
• b: 9.225 ± 0.005 Å
• c: 10.639 ± 0.005 Å
• α: 83.287 ± 0.005°
• β: 83.219 ± 0.005°
• γ: 84.359 ± 0.005°
• Cell volume: 850.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No