Information card for entry 1549761

Structure parameters

• Formula: C48.25 H44.5 Cl0.5 N2 O9
• Calculated formula: C48.25 H44.5 Cl0.5 N2 O9
• SMILES: c1(ccc2ccc3cccc4ccc1c2c34)NC(=O)[C@H]1C(=C)OCCOCCO[C@H](C(=C)OCCOCCO1)C(=O)Nc1ccc2c3c1ccc1cccc(cc2)c31.c1(ccc2ccc3cccc4ccc1c2c34)NC(=O)[C@@H]1C(=C)OCCOCCO[C@@H](C(=C)OCCOCCO1)C(=O)Nc1ccc2ccc3cccc4ccc1c2c34.O.O.C(Cl)Cl
• 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: 14.0049 ± 0.0002 Å
• b: 23.6564 ± 0.0003 Å
• c: 26.0431 ± 0.0004 Å
• α: 71.035 ± 0.001°
• β: 82.975 ± 0.001°
• γ: 82.271 ± 0.001°
• Cell volume: 8057.2 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No