Information card for entry 7716246

Structure parameters

• Formula: C28 H26.5 Fe N9.5 O S2
• Calculated formula: C28 H26.5 Fe N9.5 O S2
• 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 M.; Vignesh, Kuduva R.; Rentschler, Eva
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 24
• Pages of publication: 10303 - 10317
• a: 30.6059 ± 0.001 Å
• b: 11.7584 ± 0.0005 Å
• c: 17.6574 ± 0.0006 Å
• α: 90°
• β: 105.11 ± 0.003°
• γ: 90°
• Cell volume: 6134.8 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No