Information card for entry 1569427

Structure parameters

• Formula: C75 H69 Cl9 N8
• Calculated formula: C75 H69 Cl9 N8
• SMILES: C1C/N=C/c2ccc(cc2)c2ccc(cc2)c2ccc(cc2)/C=N/CCN2CC/N=C/c3ccc(c4ccc(c5ccc(/C=N/CCN1CC/N=C/c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)/C=N/CC2)cc5)cc4)cc3.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Dynamic covalent self-assembly and self-sorting processes in the formation of imine-based macrocycles and macrobicyclic cages.
• Authors of publication: Yang, Zhaozheng; Esteve, Ferran; Antheaume, Cyril; Lehn, Jean-Marie
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6631 - 6642
• a: 12.9054 ± 0.001 Å
• b: 13.4545 ± 0.0011 Å
• c: 22.5621 ± 0.0018 Å
• α: 76.114 ± 0.003°
• β: 82.526 ± 0.003°
• γ: 62.714 ± 0.003°
• Cell volume: 3379 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0831
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No