Information card for entry 1566401

Structure parameters

• Formula: C42 H34 B2 F8 Fe N14
• Calculated formula: C42 H34 B2 F8 Fe N14
• SMILES: [Fe]1234([n]5c(c6[n]3[nH]cc6)cccc5c3[n]1[nH]cc3)[n]1c(c3[n]2[nH]cc3)cccc1c1[n]4[nH]cc1.[B](F)(F)(F)[F-].n1ccc(c2ccncc2)cc1.n1ccc(c2ccncc2)cc1.[B](F)(F)(F)[F-]
• 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: 10.0861 ± 0.0003 Å
• b: 10.1542 ± 0.0003 Å
• c: 21.849 ± 0.0006 Å
• α: 96.262 ± 0.002°
• β: 96.2 ± 0.002°
• γ: 93.852 ± 0.002°
• Cell volume: 2204.26 ± 0.11 ų
• Cell temperature: 249.99 ± 0.15 K
• Ambient diffraction temperature: 249.99 ± 0.15 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: 0.0739
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.2196
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No