Information card for entry 1566379

Structure parameters

• Formula: C42 H34 B2 F8 Fe N18
• Calculated formula: C42 H34 B2 F8 Fe N18
• SMILES: [Fe]1234([n]5c(c6[n]1[nH]cc6)cccc5c1[n]2[nH]cc1)[n]1c(c2[n]4[nH]cc2)cccc1c1[n]3[nH]cc1.N(=N/c1ccncc1)\c1ccncc1.N(=N/c1ccncc1)\c1ccncc1.[B](F)(F)(F)[F-].[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: 10.209 ± 0.0004 Å
• b: 10.4618 ± 0.0005 Å
• c: 21.8559 ± 0.001 Å
• α: 82.284 ± 0.004°
• β: 82.051 ± 0.004°
• γ: 87.374 ± 0.003°
• Cell volume: 2290.06 ± 0.18 ų
• Cell temperature: 270 ± 0.17 K
• Ambient diffraction temperature: 270 ± 0.17 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: 0.0854
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.209
• Weighted residual factors for all reflections included in the refinement: 0.2253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No