Information card for entry 1565178

Structure parameters

• Formula: C42.64 H56.23 Cl3.11 N16 O5.46
• Calculated formula: C42.6394 H56.2252 Cl3.1072 N16 O5.46045
• Title of publication: Chiral, Sequence-Definable Foldamer-Derived Macrocycles
• Authors of publication: Warnock, Toyah M. C.; Rajkumar, Sundaram; Fitzpatrick, Matthew; Serpell, Christopher J.; Dingwall, Paul; Knipe, Peter Clarke
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 12.00486 ± 0.00004 Å
• b: 18.58877 ± 0.00003 Å
• c: 23.79439 ± 0.00004 Å
• α: 90°
• β: 96.15 ± 0.005°
• γ: 90°
• Cell volume: 5279.29 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.2533
• Residual factor for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections: 0.5199
• Weighted residual factors for significantly intense reflections: 0.4695
• Weighted residual factors for all reflections included in the refinement: 0.4983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.7645
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No