Information card for entry 7716125

Structure parameters

• Formula: C381 H378 B13 Cl12 F52 Fe11 N96 O23
• Calculated formula: C378 H372 B13 Cl12 F52 Fe11 N96 O22
• 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: 40.868 ± 0.004 Å
• b: 38.826 ± 0.004 Å
• c: 32.701 ± 0.003 Å
• α: 90°
• β: 128.243 ± 0.003°
• γ: 90°
• Cell volume: 40752 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1071
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2491
• Weighted residual factors for all reflections included in the refinement: 0.2672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No