Information card for entry 7716123

Structure parameters

• Formula: C381 H378 B13 Cl12 F52 Fe11 N96 O23
• Calculated formula: C318 H252 B13 Cl12 F52 Fe11 N96 O2
• 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: 41.317 ± 0.008 Å
• b: 39.303 ± 0.008 Å
• c: 33.74 ± 0.007 Å
• α: 90°
• β: 127.48 ± 0.03°
• γ: 90°
• Cell volume: 43479 ± 2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.2036
• Weighted residual factors for all reflections included in the refinement: 0.2245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No