Information card for entry 7132577

Structure parameters

• Formula: C48 H46 N6 O5
• Calculated formula: C48 H42 N6 O5
• SMILES: n1c2cccc1c1oc3c(cc(c4nc(ccc4)c4oc5c(cc(c6cccc(n6)c6oc7c(cc2cc7C(C)(C)C)n6)cc5n4)C(C)(C)C)cc3n1)C(C)(C)C.O.O
• 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: 16.082 ± 0.004 Å
• b: 17.555 ± 0.005 Å
• c: 17.564 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4959 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1963
• Residual factor for significantly intense reflections: 0.1644
• Weighted residual factors for significantly intense reflections: 0.365
• Weighted residual factors for all reflections included in the refinement: 0.3766
• Goodness-of-fit parameter for all reflections included in the refinement: 2.44
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No