Information card for entry 7716118

Structure parameters

• Formula: C39 H30 B2 F8 Fe N12
• Calculated formula: C39 H30 B1.9999 F7.9996 Fe N12
• Title of publication: Self-assembly of a supramolecular spin-crossover tetrahedron
• Authors of publication: Nielsen, Hannah H.; Vilariño, Pol; Rodríguez, Gemma; Trepard, Florian; Roubeau, Olivier; Aromi, Guillem; Aguilà, David
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 15.005 ± 0.002 Å
• b: 15.005 ± 0.002 Å
• c: 10.863 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2118.1 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2507
• Weighted residual factors for all reflections included in the refinement: 0.2629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.72932 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No