Information card for entry 7714430

Structure parameters

• Formula: C46 H35 F9 N3 O6 Yb
• Calculated formula: C46 H35 F9 N3 O6 Yb
• SMILES: [Yb]1234([n]5c(c6[n]3cc3c(c6)C[C@H]6C[C@@H]3C6(C)C)cncc5)([O]=C(C=C(O1)c1ccccc1)C(F)(F)F)([O]=C(C=C(O2)c1ccccc1)C(F)(F)F)OC(=CC(=[O]4)C(F)(F)F)c1ccccc1
• Title of publication: Two pairs of chiral YbIII enantiomers presenting distinct NIR luminescence and circularly polarized luminescence performances with giant differences in second-harmonic generation responses
• Authors of publication: Du, Xiaodi; Zhang, Zhiqiang; Gao, Cong-Li; Li, Fengcai; Li, Xi-Li
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.1341 ± 0.0009 Å
• b: 19.8579 ± 0.0013 Å
• c: 11.3131 ± 0.0008 Å
• α: 90°
• β: 95.212 ± 0.007°
• γ: 90°
• Cell volume: 2267.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No