Information card for entry 7132578

Structure parameters

• Formula: C56 H64 N6 O7
• Calculated formula: C56 H64 N6 O7
• SMILES: o1c2nc3c1c(C(C)(C)C)cc(c1nc(ccc1)C(=O)Nc1c(O)c(cc(c1)c1nc(C(=O)Nc4cc(cc(c4O)C(C)(C)C)c4nc2ccc4)ccc1)C(C)(C)C)c3.O(CC)CC.O1CCCC1
• Title of publication: Synthesis of a macrocyclic oligomer of pyridylbenzoxazole utilizing dynamic covalent bonds and its unsymmetric conversion.
• Authors of publication: Hokimoto, Yuya; Nakamura, Takashi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 10
• Pages of publication: 1281 - 1284
• a: 11.244 ± 0.005 Å
• b: 12.917 ± 0.005 Å
• c: 17.778 ± 0.007 Å
• α: 86.525 ± 0.004°
• β: 87.331 ± 0.005°
• γ: 75.394 ± 0.004°
• Cell volume: 2492.7 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1631
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.2281
• Weighted residual factors for all reflections included in the refinement: 0.2639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No