Information card for entry 7031907

Structure parameters

• Formula: C40 H46 Cl2 Fe N2 O4
• Calculated formula: C40 H46 Cl2 Fe N2 O4
• SMILES: C(C)(C)(C)c1c2O[Fe]345([O]=c6c(=[N]3c3c(O5)ccc(Cl)c3)cc(C(C)(C)C)cc6C(C)(C)C)[N](c2cc(C(C)(C)C)c1)=c1cc(Cl)ccc1=[O]4
• Title of publication: Switching and redox isomerism in first-row transition metal complexes containing redox active Schiff base ligands.
• Authors of publication: Sasmal, Ashok; Garribba, Eugenio; Gómez-García, Carlos J; Desplanches, Cédric; Mitra, Samiran
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 42
• Pages of publication: 15958 - 15967
• a: 11.8964 ± 0.0006 Å
• b: 20.6638 ± 0.0011 Å
• c: 15.8441 ± 0.0007 Å
• α: 90°
• β: 98.025 ± 0.003°
• γ: 90°
• Cell volume: 3856.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2219
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No