Information card for entry 1571316

Structure parameters

• Formula: C182 H230 N12 O31
• Calculated formula: C122 H110 N12 O10
• Title of publication: Programmable synthesis of organic cages with reduced symmetry.
• Authors of publication: Andrews, Keith G.; Horton, Peter N.; Coles, Simon J.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 6536 - 6543
• a: 20.2715 ± 0.0006 Å
• b: 42.387 ± 0.003 Å
• c: 25.285 ± 0.0007 Å
• α: 90°
• β: 91.715 ± 0.002°
• γ: 90°
• Cell volume: 21716.4 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2452
• Weighted residual factors for all reflections included in the refinement: 0.2739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No