Information card for entry 7708667

Structure parameters

• Formula: C42 H42 Fe N4 O6
• Calculated formula: C42 H42 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: 9.93 ± 0.002 Å
• b: 12.25 ± 0.002 Å
• c: 14.847 ± 0.003 Å
• α: 88.59 ± 0.02°
• β: 89.09 ± 0.02°
• γ: 87.26 ± 0.02°
• Cell volume: 1803.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No