Information card for entry 1566388

Structure parameters

• Formula: C42 H34 F12 Fe N18 P2
• Calculated formula: C42 H34 F12 Fe N18 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: 10.1721 ± 0.0005 Å
• b: 11.3235 ± 0.0003 Å
• c: 22.3862 ± 0.0007 Å
• α: 104.374 ± 0.003°
• β: 88.492 ± 0.003°
• γ: 88.975 ± 0.003°
• Cell volume: 2496.15 ± 0.16 ų
• Cell temperature: 365 ± 0.3 K
• Ambient diffraction temperature: 365 ± 0.3 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: 0.0713
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No