Information card for entry 1550359

Structure parameters

• Formula: C56 H56 Cl6 N8
• Calculated formula: C56 H56 Cl6 N8
• SMILES: C1CN=Cc2ccc(cc2)c2ccc(cc2)C=NCCN2CCN=Cc3ccc(c4ccc(C=NCCN1CCN=Cc1ccc(cc1)c1ccc(cc1)C=NCC2)cc4)cc3.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Dynamic polyimine macrobicyclic cryptands ‒ self-sorting with component selection
• Authors of publication: Kołodziejski, Michał; Stefankiewicz, Artur R.; Lehn, Jean-Marie
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 13.0425 ± 0.001 Å
• b: 13.288 ± 0.001 Å
• c: 19.2843 ± 0.0015 Å
• α: 98.778 ± 0.002°
• β: 100.254 ± 0.002°
• γ: 118.655 ± 0.002°
• Cell volume: 2774.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1376
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.2118
• Weighted residual factors for all reflections included in the refinement: 0.24
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No