Information card for entry 1573950

Structure parameters

• Formula: C45 H54 Cr F9 N10 O19 S3
• Calculated formula: C45 H34 Cr F9 N10 O9 S3
• Title of publication: Modulating the spin-flip rates and emission energies through ligand design in chromium(iii) molecular rubies.
• Authors of publication: Ye, Yating; Poncet, Maxime; Yaltseva, Polina; Salcedo-Abraira, Pablo; Rodríguez-Diéguez, Antonio; Martín, Javier Heredia; Cuevas-Contreras, Laura; Cruz, Carlos M.; Doistau, Benjamin; Piguet, Claude; Wenger, Oliver S.; Herrera, Juan Manuel; Jiménez, Juan-Ramón
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 5205 - 5213
• a: 24.8078 ± 0.0009 Å
• b: 21.0257 ± 0.001 Å
• c: 11.4987 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5997.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1117
• Residual factor for significantly intense reflections: 0.1037
• Weighted residual factors for significantly intense reflections: 0.3308
• Weighted residual factors for all reflections included in the refinement: 0.3517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.687
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No