Information card for entry 7132990

Structure parameters

• Formula: C198 H251 N6 O46
• Calculated formula: C126 H113 N6 O10
• SMILES: O=C1Nc2ccc3c(c2)C2(C(=O)O)c4c5C3c3c2cc(cc3)NC(=O)c2cc(c3ccc(c6cc(C(=O)Nc7cc8C9(c%10cc(NC(=O)c%11cc(C(C)(C)C)cc(c%11)c%11ccc(cc%11)c%11cc1cc(c%11)C(C)(C)C)ccc%10C(c1c9cc(NC(=O)c9cc(cc(c9)c9ccc(cc9)c9cc(cc(c9)C(C)(C)C)C(=O)Nc(c4)cc5)C(C)(C)C)cc1)c8cc7)C(=O)O)cc(C(C)(C)C)c6)cc3)cc(c2)C(C)(C)C
• Title of publication: Exploration of the polymorphic solid-state landscape of an amide-linked organic cage using computation and automation.
• Authors of publication: Shields, C. E.; Fellowes, T.; Slater, A. G.; Cooper, A. I.; Andrews, K. G.; Szczypiński, F T
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 47
• Pages of publication: 6023 - 6026
• a: 22.4005 ± 0.0012 Å
• b: 26.9673 ± 0.0007 Å
• c: 32.2242 ± 0.0012 Å
• α: 90°
• β: 90.916 ± 0.004°
• γ: 90°
• Cell volume: 19463.5 ± 1.4 ų
• Cell temperature: 100.02 ± 0.11 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1475
• Residual factor for significantly intense reflections: 0.1175
• Weighted residual factors for significantly intense reflections: 0.3649
• Weighted residual factors for all reflections included in the refinement: 0.39
• Goodness-of-fit parameter for all reflections included in the refinement: 1.474
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No