Information card for entry 7716122

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; Aromí, Guillem; Aguilà, David
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 23
• Pages of publication: 9792 - 9797
• a: 15.0044 ± 0.0008 Å
• b: 15.0044 ± 0.0008 Å
• c: 10.9173 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2128.5 ± 0.2 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: 0.0675
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.2143
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.72931 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No