Information card for entry 7711388

Structure parameters

• Formula: C56 H58 Cl3 La N6 O22
• Calculated formula: C56 H58 Cl3 La N6 O22
• SMILES: [La]1234567([O]8CC[O]5CC[O]4C(=C)[C@@H]([O]3CC[O]2CC[O]1C(=C)[C@@H]8C(=[O]7)Nc1ccc2ccc3cccc4c3c2c1cc4)C(=[O]6)Nc1ccc2ccc3cccc4c3c2c1cc4)([OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC.N#CC.N#CC.[La]1234567([O]8CC[O]5CC[O]4C(=C)[C@H]([O]3CC[O]2CC[O]1C(=C)[C@H]8C(=[O]7)Nc1ccc2ccc3cccc4c3c2c1cc4)C(=[O]6)Nc1ccc2ccc3cccc4c3c2c1cc4)([OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC.N#CC.N#CC
• Title of publication: Circularly polarized luminescence from Tb(III) interacting with chiral polyether macrocycles
• Authors of publication: Homberg, Alexandre; Navazio, Federica; Le Tellier, Antoine; Zinna, Francesco; Fürstenberg, Alexandre; Besnard, Céline; Di Bari, Lorenzo; Lacour, Jerome
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 23.5523 ± 0.0002 Å
• b: 11.12589 ± 0.00012 Å
• c: 23.3538 ± 0.0002 Å
• α: 90°
• β: 99.5672 ± 0.001°
• γ: 90°
• Cell volume: 6034.52 ± 0.1 ų
• Cell temperature: 120 ± 0.11 K
• Ambient diffraction temperature: 120 ± 0.11 K
• Number of distinct elements: 6
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No