Information card for entry 7132991

Structure parameters

• Formula: C152.46 H189.38 N6 O23.23 S13.23
• Calculated formula: C134.461 H135.383 N6 O14.231 S4.2305
• 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: 21.1953 ± 0.001 Å
• b: 26.1285 ± 0.0012 Å
• c: 31.3285 ± 0.0014 Å
• α: 73.564 ± 0.004°
• β: 72.242 ± 0.004°
• γ: 68.045 ± 0.004°
• Cell volume: 15042 ± 1.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.15 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: 0.2007
• Residual factor for significantly intense reflections: 0.1777
• Weighted residual factors for significantly intense reflections: 0.4696
• Weighted residual factors for all reflections included in the refinement: 0.4857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No