Information card for entry 1566381

Structure parameters

• Formula: C42 H34 B2 F8 Fe N18
• Calculated formula: C42 H34 B2 F8 Fe N18
• 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: 10.1555 ± 0.0002 Å
• b: 18.7976 ± 0.0006 Å
• c: 24.3818 ± 0.0005 Å
• α: 90°
• β: 99.376 ± 0.002°
• γ: 90°
• Cell volume: 4592.3 ± 0.2 ų
• Cell temperature: 269.98 ± 0.12 K
• Ambient diffraction temperature: 269.98 ± 0.12 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No