Information card for entry 7132995

Structure parameters

• Formula: C342 H393 N12 O80.01
• Calculated formula: C252 H213 N12 O20.01
• 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: 21.4803 ± 0.001 Å
• b: 27.0745 ± 0.0012 Å
• c: 29.3858 ± 0.0017 Å
• α: 94.133 ± 0.004°
• β: 108.263 ± 0.004°
• γ: 112.968 ± 0.004°
• Cell volume: 14568.6 ± 1.5 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1763
• Residual factor for significantly intense reflections: 0.1324
• Weighted residual factors for significantly intense reflections: 0.3782
• Weighted residual factors for all reflections included in the refinement: 0.4083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.406
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No