Information card for entry 7132992

Structure parameters

• Formula: C190 H208 N6 O58
• Calculated formula: C158 H160 N6 O34
• SMILES: O=C1Nc2ccc3C4c5ccc6NC(=O)c7cc(c8ccc(c9cc(C(=O)Nc%10cc%11c(cc%10)C%10c%12c(C%11(C(=O)O)c%11c%10ccc(NC(=O)c%10cc(cc(c%10)c%10ccc(c%13cc(C(=O)Nc%14cc(c4cc%14)C(c5c6)(c3c2)C(=O)O)cc(C(C)(C)C)c%13)cc%10)C(C)(C)C)c%11)cc(NC(=O)c2cc(c3ccc(c4cc1cc(c4)C(C)(C)C)cc3)cc(c2)C(C)(C)C)cc%12)cc(c9)C(C)(C)C)cc8)cc(c7)C(C)(C)C.C1(=O)OCC(O1)C.C1(OC(=O)OC1)C.C1(OC(=O)OC1)C.C1OC(=O)OC1C.O=C1OCC(O1)C.O=C1OC(CO1)C.O1C(=O)OC(C1)C.C1(C)COC(=O)O1
• 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: 39.4383 ± 0.0004 Å
• b: 27.5839 ± 0.0002 Å
• c: 35.2015 ± 0.0004 Å
• α: 90°
• β: 109.998 ± 0.0009°
• γ: 90°
• Cell volume: 35985.4 ± 0.6 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1886
• Residual factor for significantly intense reflections: 0.1539
• Weighted residual factors for significantly intense reflections: 0.4287
• Weighted residual factors for all reflections included in the refinement: 0.4705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No