Information card for entry 1566397

Structure parameters

• Formula: C42 H34 F12 Fe N14 P2 S4
• Calculated formula: C42 H34 F12 Fe N14 P2 S4
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].n1ccccc1SSc1ncccc1.[Fe]1234([n]5c(cc[nH]5)c5cccc(c6[n]3[nH]cc6)[n]15)[n]1c(cc[nH]1)c1cccc(c3[n]4[nH]cc3)[n]21.n1ccccc1SSc1ncccc1
• 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: 14.8052 ± 0.0007 Å
• b: 14.8052 ± 0.0007 Å
• c: 19.695 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3738.7 ± 0.5 ų
• Cell temperature: 80.1 ± 0.7 K
• Ambient diffraction temperature: 80.1 ± 0.7 K
• Number of distinct elements: 7
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No