Information card for entry 1566393

Structure parameters

• Formula: C46 H38 F12 Fe N14 P2
• Calculated formula: C46 H38 F12 Fe N14 P2
• 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: 9.8578 ± 0.0005 Å
• b: 10.9457 ± 0.0006 Å
• c: 22.5606 ± 0.0012 Å
• α: 100.301 ± 0.004°
• β: 91.468 ± 0.004°
• γ: 93.516 ± 0.004°
• Cell volume: 2388.9 ± 0.2 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 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: 0.0815
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No