Information card for entry 7129953

Structure parameters

• Formula: C110 H146 N22 O37 P6
• Calculated formula: C110 H146 N22 O37 P6
• Title of publication: A Double-Decker Cage for Allosteric Encapsulation of ATP
• Authors of publication: Badjic, Jovica D.; Xie, Han; Finnegan, Tyler J.; Liyana Gunawardana, Vageesha W.; Moore, Curtis; Xie, William
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 18.8037 ± 0.0015 Å
• b: 22.504 ± 0.002 Å
• c: 27.891 ± 0.002 Å
• α: 86.62 ± 0.003°
• β: 77.207 ± 0.002°
• γ: 75.033 ± 0.002°
• Cell volume: 11118.9 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.2244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No