Information card for entry 4306869

Structure parameters

• Formula: C60 H83 Cl2 Cu Fe N4 O6
• Calculated formula: C58 H75 Cl2 Cu Fe N4 O4
• SMILES: [Fe]1234Oc5c(cc(cc5C[N]1(c1c5cccn6c5c5[n]([Cu]6(Cl)(Cl)OC)cccc5c1[N]2=Cc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C)Cc1cc(cc(c1O4)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Design of Molecular Scaffolds Based on Unusual Geometries for Magnetic Modulation of Spin-Diverse Complexes with Selective Redox Response
• Authors of publication: Maurício Lanznaster; Mary Jane Heeg; Gordon T. Yee; Bruce R. McGarvey; Claudio N. Verani
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 72 - 78
• a: 13.049 ± 0.007 Å
• b: 15.47 ± 0.007 Å
• c: 16.613 ± 0.009 Å
• α: 93.584 ± 0.017°
• β: 95.48 ± 0.007°
• γ: 108.102 ± 0.008°
• Cell volume: 3158 ± 3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2747
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.2055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.724
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No