Information card for entry 1564256

Structure parameters

• Formula: C48 H56 O13
• Calculated formula: C48 H56 O13
• SMILES: O(c1c2cc(OC)c(c1)Cc1c(O)cc(c(O)c1)Cc1c(OC)cc(Cc3cc(OC)c(Cc4c(OC)cc(c(OC)c4)C2)cc3OC)c(OC)c1)C.O(C(=O)[C@@H](O)C)CC
• Title of publication: Spontaneous and induced chiral symmetry breaking of stereolabile pillar[5]arene derivatives upon crystallisation
• Authors of publication: Wang, Haiying; Yang, Weiwei; Baldridge, Kim K.; Zhan, Cai-Hong; Thikekar, Tushar Ulhas; Sue, Andrew C.-H.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 21.2498 ± 0.0002 Å
• b: 11.9934 ± 0.0001 Å
• c: 17.8835 ± 0.0001 Å
• α: 90°
• β: 98.726 ± 0.001°
• γ: 90°
• Cell volume: 4504.99 ± 0.06 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No