Information card for entry 7132997

Structure parameters

• Formula: C132 H130 N6 O13 S3
• Calculated formula: C131.994 H129.994 N6 O13 S3
• 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: 51.7627 ± 0.0006 Å
• b: 21.7575 ± 0.0002 Å
• c: 57.0058 ± 0.0007 Å
• α: 90°
• β: 90.443 ± 0.001°
• γ: 90°
• Cell volume: 64199.5 ± 1.2 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No