Information card for entry 1569426

Structure parameters

• Formula: C36 H36 N4 O2
• Calculated formula: C36 H36 N4 O2
• SMILES: c12ccc(cc1)/C=N/CCOCC/N=C/c1ccc(cc1)c1ccc(cc1)/C=N/CCOCC/N=C/c1ccc2cc1
• 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: 8.9175 ± 0.0004 Å
• b: 9.6423 ± 0.0005 Å
• c: 10.4108 ± 0.0005 Å
• α: 62.612 ± 0.002°
• β: 67.462 ± 0.002°
• γ: 72.983 ± 0.002°
• Cell volume: 726.71 ± 0.06 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: 0.0498
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No