Information card for entry 1571151

Structure parameters

• Chemical name: hydroquinone_PDI_macrocycle
• Formula: C66.83 H62.68 Cl2.49 N8 O6
• Calculated formula: C66.83 H62.68 Cl2.49 N8 O6
• Title of publication: Investigating the diastereoselective synthesis of a macrocycle under Curtin-Hammett control.
• Authors of publication: Yeung, Angus; Zwijnenburg, Martijn A.; Orton, Georgia R. F.; Robertson, Jennifer H.; Barendt, Timothy A.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 5516 - 5524
• a: 14.3914 ± 0.0001 Å
• b: 14.9401 ± 0.0001 Å
• c: 33.6959 ± 0.0002 Å
• α: 90°
• β: 91.185 ± 0.001°
• γ: 90°
• Cell volume: 7243.37 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.2357
• Weighted residual factors for all reflections included in the refinement: 0.2406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No