Information card for entry 1549762

Structure parameters

• Formula: C48 H42 N2 O6
• Calculated formula: C48 H42 N2 O6
• SMILES: C(=O)([C@@H]1C(=C)OCCCCO[C@@H](C(=C)OCCCCO1)C(=O)Nc1ccc2ccc3cccc4ccc1c2c34)Nc1c2ccc3cccc4ccc(cc1)c2c34.C(=O)([C@H]1C(=C)OCCCCO[C@H](C(=C)OCCCCO1)C(=O)Nc1ccc2ccc3cccc4ccc1c2c34)Nc1c2ccc3cccc4ccc(cc1)c2c34
• Title of publication: Combined reversible switching of ECD and quenching of CPL with chiral fluorescent macrocycles.
• Authors of publication: Homberg, Alexandre; Brun, Elodie; Zinna, Francesco; Pascal, Simon; Górecki, Marcin; Monnier, Luc; Besnard, Céline; Pescitelli, Gennaro; Di Bari, Lorenzo; Lacour, Jérôme
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 35
• Pages of publication: 7043 - 7052
• a: 11.8363 ± 0.0004 Å
• b: 12.6884 ± 0.0004 Å
• c: 14.8869 ± 0.0005 Å
• α: 108.968 ± 0.003°
• β: 104.837 ± 0.003°
• γ: 104.872 ± 0.003°
• Cell volume: 1897.35 ± 0.14 ų
• Cell temperature: 180.05 ± 0.1 K
• Ambient diffraction temperature: 180.05 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No