Information card for entry 7721031

Structure parameters

• Formula: C20 H22 B2 F8 Fe N18
• Calculated formula: C20 H22 B2 F8 Fe N18
• Title of publication: A novel family of heteroleptic 1D chain spin-crossover complexes and its DFT modelling. How the formation of polynuclear chains modifies the ligand-field effects on spin transition
• Authors of publication: Maliuzhenko, Vladyslav; Weselski, Marek; Ksiazek, Maria; Hochdörffer, Tim; Wolny, Juliusz A.; Kusz, Joachim; Bronisz, Robert; Schünemann, Volker
• Journal of publication: Dalton Transactions
• Year of publication: 2026
• a: 7.9524 ± 0.0003 Å
• b: 8.8207 ± 0.0002 Å
• c: 9.9917 ± 0.0003 Å
• α: 86.989 ± 0.002°
• β: 84.475 ± 0.003°
• γ: 85.069 ± 0.003°
• Cell volume: 694.34 ± 0.04 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No