Information card for entry 7716239

Structure parameters

• Formula: C42 H42 Cl4 Fe2 N14 O22
• Calculated formula: C42 H42 Cl4 Fe2 N14 O22
• 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: 12.5361 ± 0.0004 Å
• b: 16.0432 ± 0.0006 Å
• c: 13.6085 ± 0.0005 Å
• α: 90°
• β: 95.6 ± 0.003°
• γ: 90°
• Cell volume: 2723.87 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No