Information card for entry 7708665

Structure parameters

• Formula: C38 H34 Fe N4 O6
• Calculated formula: C38 H34 Fe N4 O6
• Title of publication: Benchmarking magnetic and spectroscopic properties on highly stable 3d metal complexes with tuneable bis(benzoxazol-2-yl)methanide ligands
• Authors of publication: Legendre, Christina M.; Lüert, Daniel; Herbst-Irmer, Regine; Stalke, Dietmar
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 36.725 ± 0.003 Å
• b: 8.803 ± 0.002 Å
• c: 23.004 ± 0.002 Å
• α: 90°
• β: 119.97 ± 0.02°
• γ: 90°
• Cell volume: 6443 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0703
• 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: Yes
• Has Fobs: No