Information card for entry 7132994

Structure parameters

• Formula: C138 H148 N6 O16 S6
• Calculated formula: C126 H112 N6 O10.0015
• 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: 21.6989 ± 0.0003 Å
• b: 27.1612 ± 0.0003 Å
• c: 27.6258 ± 0.0003 Å
• α: 94.1928 ± 0.001°
• β: 111.564 ± 0.0011°
• γ: 109.903 ± 0.0011°
• Cell volume: 13867 ± 0.3 ų
• Cell temperature: 100.1 K
• Ambient diffraction temperature: 100.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2694
• Weighted residual factors for all reflections included in the refinement: 0.2936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No