Information card for entry 4127843

Structure parameters

• Formula: C51 H33 Cr F9 N7 O9 S3
• Calculated formula: C51 H33 Cr F9 N7 O9 S3
• SMILES: [Cr]1234([n]5cccc6cccc(c56)c5[n]1c(ccc5)c1cccc5ccc[n]2c15)[n]1cccc2cccc(c12)c1[n]3c(ccc1)c1cccc2c1[n]4ccc2.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
• Title of publication: Chiral Molecular Ruby [Cr(dqp)₂]³⁺ with Long-Lived Circularly Polarized Luminescence.
• Authors of publication: Jiménez, Juan-Ramón; Doistau, Benjamin; Cruz, Carlos M.; Besnard, Céline; Cuerva, Juan M.; Campaña, Araceli G; Piguet, Claude
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 33
• Pages of publication: 13244 - 13252
• a: 11.1216 ± 0.0004 Å
• b: 13.142 ± 0.0004 Å
• c: 17.3331 ± 0.0007 Å
• α: 86.51 ± 0.003°
• β: 80.088 ± 0.003°
• γ: 84.768 ± 0.003°
• Cell volume: 2482.56 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0434
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No