Information card for entry 1566390

Structure parameters

• Formula: C24 H24 B2 F8 Fe N10 O
• Calculated formula: C24 H24 B2 F8 Fe N10 O
• Title of publication: Co-crystallisation as a Modular Approach to the Discovery of Spin-Crossover Materials
• Authors of publication: Birchall, Lee; Truccolo, Giada; Jackson, Lewis; Shepherd, Helena Jane
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 20.4712 ± 0.0002 Å
• b: 17.3086 ± 0.0001 Å
• c: 18.6657 ± 0.0002 Å
• α: 90°
• β: 113.286 ± 0.001°
• γ: 90°
• Cell volume: 6075.04 ± 0.11 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No