Information card for entry 7714433

Structure parameters

• Formula: C108 H89 N3 O13 Yb2
• Calculated formula: C108 H89 N3 O13 Yb2
• SMILES: c1c[n]cc2c3cc4c(c[n]3[Yb]356([n]12)(OC(=CC(c1ccccc1)=[O]3)c1ccccc1)(OC(=CC(c1ccccc1)=[O]5)c1ccccc1)[O]=C(c1ccccc1)C=C(c1ccccc1)O6)[C@H]1C[C@@H](C4)C1(C)C.c1ccccc1C1=[O][Yb]23(OC(=C1)c1ccccc1)([O]=C(c1ccccc1)C=C(c1ccccc1)O3)([O]=C(c1ccccc1)C=C(c1ccccc1)O2)[OH]CC
• 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: 10.3498 ± 0.0007 Å
• b: 21.0293 ± 0.0011 Å
• c: 21.4472 ± 0.0014 Å
• α: 90°
• β: 98.962 ± 0.006°
• γ: 90°
• Cell volume: 4611 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No