Information card for entry 7716243

Structure parameters

• Formula: C24 H27 B2 Fe N9 O
• Calculated formula: C24 H27 B2 Fe N9 O
• Title of publication: A combined theoretical and experimental approach to determine the right choice of co-ligand to impart spin crossover in Fe(II) complexes based on 1,3,4-Oxadiazole ligands
• Authors of publication: Sundaresan, Sriram; Eppelsheimer, Julian; Gera, Esha; Wiener, Lukas; Carrella, Luca; Vignesh, Kuduva R.; Rentschler, Eva
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 24.0862 ± 0.0011 Å
• b: 10.9735 ± 0.0004 Å
• c: 20.5959 ± 0.0008 Å
• α: 90°
• β: 91.577 ± 0.003°
• γ: 90°
• Cell volume: 5441.6 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.0917
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No