Information card for entry 1566395

Structure parameters

• Formula: C46 H42 F12 Fe N14 P2
• Calculated formula: C46 H42 F12 Fe N14 P2
• SMILES: [Fe]1234([n]5c(c6[n]2[nH]cc6)cccc5c2[n]1[nH]cc2)[n]1[nH]ccc1c1[n]3c(c2[n]4[nH]cc2)ccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].n1ccc(cc1)CCc1ccncc1.n1ccc(cc1)CCc1ccncc1
• 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: 9.0523 ± 0.0003 Å
• b: 30.808 ± 0.0009 Å
• c: 18.3037 ± 0.0009 Å
• α: 90°
• β: 102.668 ± 0.004°
• γ: 90°
• Cell volume: 4980.3 ± 0.3 ų
• Cell temperature: 135 ± 0.13 K
• Ambient diffraction temperature: 135 ± 0.13 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No