Information card for entry 7020721

Structure parameters

• Formula: C39 H36 Cl2 Fe2 N8 O5
• Calculated formula: C39 H36 Cl2 Fe2 N8 O5
• SMILES: CO.c1(ccncc1)C1=N[N]2=C(c3ccccc3)c3cccc[n]3[Fe]32(O1)(Cl)[O](C)[Fe]12([N](N=C(c4ccncc4)O1)=C(c1ccccc1)c1cccc[n]21)(Cl)[O]3C
• Title of publication: Synthesis, structure, magnetic properties and theoretical calculations of methoxy bridged dinuclear iron(iii) complex with hydrazone based O,N,N-donor ligand.
• Authors of publication: Bikas, Rahman; Hosseini-Monfared, Hassan; Zoppellaro, Giorgio; Herchel, Radovan; Tucek, Jiri; Owczarzak, Anita M.; Kubicki, Maciej; Zboril, Radek
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 8
• Pages of publication: 2803 - 2812
• a: 9.9949 ± 0.0003 Å
• b: 10.7974 ± 0.0003 Å
• c: 19.3657 ± 0.0005 Å
• α: 91.921 ± 0.002°
• β: 104.19 ± 0.002°
• γ: 97.509 ± 0.002°
• Cell volume: 2004.1 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No