Information card for entry 7716242

Structure parameters

• Formula: C25 H28 B2 Fe N8 O
• Calculated formula: C25 H28 B2 Fe N8 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: 23.819 ± 0.002 Å
• b: 11.1057 ± 0.0007 Å
• c: 20.709 ± 0.0017 Å
• α: 90°
• β: 91.611 ± 0.007°
• γ: 90°
• Cell volume: 5475.9 ± 0.7 ų
• Cell temperature: 240 K
• Ambient diffraction temperature: 240 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: 0.058
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No