Information card for entry 1573949

Structure parameters

• Formula: C41 H48 Cr F9 N12 O9 S3
• Calculated formula: C41 H48 Cr F9 N12 O9 S3
• SMILES: [Cr]1234([n]5n(c(cc5C)C)Cc5[n]1c(ccc5)Cn1[n]2c(cc1C)C)[n]1n(c(C)cc1C)Cc1[n]3c(ccc1)Cn1[n]4c(cc1C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC
• 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: 21.2505 ± 0.0015 Å
• b: 11.5885 ± 0.0007 Å
• c: 20.6086 ± 0.0013 Å
• α: 90°
• β: 92.21 ± 0.002°
• γ: 90°
• Cell volume: 5071.3 ± 0.6 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No