Information card for entry 1571239

Structure parameters

• Common name: H-YLGGG-OH Q8 complex hydrate
• Chemical name: L-tyrosyl-L-leucylglycylglycylglycine cucurbit[8]uril complex octadecahydrate
• Formula: C69 H116 N37 O42
• Calculated formula: C69 H116 N37 O42
• Title of publication: Peptide recognition by a synthetic receptor at subnanomolar concentrations
• Authors of publication: Suating, Paolo; Ewe, Marc B.; Kimberly, Lauren B.; Arman, Hadi D.; Wherritt, Daniel J.; Urbach, Adam R.
• Journal of publication: Chemical Science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 5133 - 5142
• a: 13.1125 ± 0.0001 Å
• b: 21.0944 ± 0.0001 Å
• c: 18.8571 ± 0.0001 Å
• α: 90°
• β: 107.233 ± 0.001°
• γ: 90°
• Cell volume: 4981.73 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0986
• 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