Information card for entry 7709029

Structure parameters

• Formula: C26 H36 F6 Fe N18 O6 S2
• Calculated formula: C26 H36 F6 Fe N18 O6 S2
• Title of publication: Single crystal-to-single crystal transformation – from two distinct to three distinct spin crossover centers in 2D coordination polymer [Fe(bbtr)3](CF3SO3)2
• Authors of publication: Bronisz, Robert; Książek, Maria; Kusz, Joachim; Weselski, Marek Damian
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 19.0423 ± 0.0001 Å
• b: 19.0423 ± 0.0001 Å
• c: 19.1734 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6021 ± 0.08 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2153
• Weighted residual factors for all reflections included in the refinement: 0.2327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No