Information card for entry 1566384

Structure parameters

• Formula: C42 H34 B2 F8 Fe N14
• Calculated formula: C42 H34 B2 F8 Fe N14
• SMILES: [Fe]1234([n]5[nH]ccc5c5[n]1c(c1[n]4[nH]cc1)ccc5)[n]1c(c4[n]2[nH]cc4)cccc1c1[n]3[nH]cc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].n1ccc(c2ccncc2)cc1.n1ccc(c2ccncc2)cc1
• 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: 10.2889 ± 0.0005 Å
• b: 18.9461 ± 0.0011 Å
• c: 22.8834 ± 0.0009 Å
• α: 90°
• β: 95.792 ± 0.004°
• γ: 90°
• Cell volume: 4438 ± 0.4 ų
• Cell temperature: 349.98 ± 0.18 K
• Ambient diffraction temperature: 349.98 ± 0.18 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1379
• Residual factor for significantly intense reflections: 0.1138
• Weighted residual factors for significantly intense reflections: 0.3034
• Weighted residual factors for all reflections included in the refinement: 0.3377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No