Information card for entry 1566402

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: 9.8294 ± 0.0006 Å
• b: 22.3967 ± 0.0007 Å
• c: 22.3209 ± 0.001 Å
• α: 79.439 ± 0.003°
• β: 89.335 ± 0.004°
• γ: 89.19 ± 0.004°
• Cell volume: 4829.9 ± 0.4 ų
• Cell temperature: 160 ± 0.1 K
• Ambient diffraction temperature: 160 ± 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: 0.1111
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1818
• Weighted residual factors for all reflections included in the refinement: 0.2099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No