Information card for entry 7716244

Structure parameters

• Formula: C28 H27 Fe N11 O Se2
• Calculated formula: C28 H27 Fe N11 O Se2
• 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: 16.8096 ± 0.0005 Å
• b: 12.3242 ± 0.0002 Å
• c: 17.0638 ± 0.0005 Å
• α: 90°
• β: 112.63 ± 0.002°
• γ: 90°
• Cell volume: 3262.85 ± 0.15 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No