Information card for entry 7715786

Structure parameters

• Formula: C34 H28 F2 Fe N12 O2
• Calculated formula: C34 H28 F2 Fe N12 O2
• Title of publication: Rotational order-disorder and spin crossover behaviour in a neutral iron(II) complex based on asymmetrically substituted large planar ionogenic ligand
• Authors of publication: Seredyuk, Maksym; Znovjyak, Kateryna O.; Valverde-Muñoz, Francisco Javier; Muñoz, M. Carmen; Fritsky, Igor O.; Real Cabezos, José Antonio A
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 13.05 ± 0.02 Å
• b: 10.401 ± 0.018 Å
• c: 25.06 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3401 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.152
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.2283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No