Information card for entry 7716126

Structure parameters

• Formula: C381 H378 B13 Cl12 F52 Fe11 N96 O23
• Calculated formula: C348 H312 B13 Cl12 F52 Fe11 N96 O12
• 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: 41.41 ± 0.02 Å
• b: 39.35 ± 0.02 Å
• c: 33.45 ± 0.02 Å
• α: 90°
• β: 128.243 ± 0.01°
• γ: 90°
• Cell volume: 42809 ± 4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1363
• Residual factor for significantly intense reflections: 0.1214
• Weighted residual factors for significantly intense reflections: 0.2927
• Weighted residual factors for all reflections included in the refinement: 0.2987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No