Information card for entry 7132993

Structure parameters

• Formula: C174 H256 N6 O34 S24
• Calculated formula: C126 H112 N6 O10.0002
• Title of publication: Exploration of the polymorphic solid-state landscape of an amide-linked organic cage using computation and automation
• Authors of publication: Shields, Caitlin Elise; Fellowes, Thomas; Slater, Anna Grace; Cooper, Andrew; Andrews, Keith G.; Szczypiński, Filip Tomasz
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 19.9064 ± 0.0002 Å
• b: 19.9064 ± 0.0002 Å
• c: 33.451 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11479.6 ± 0.2 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 182
• Hermann-Mauguin space group symbol: P 63 2 2
• Hall space group symbol: P 6c 2c
• Residual factor for all reflections: 0.1987
• Residual factor for significantly intense reflections: 0.1451
• Weighted residual factors for significantly intense reflections: 0.3485
• Weighted residual factors for all reflections included in the refinement: 0.3888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No