Information card for entry 1569409

Structure parameters

• Formula: C534 H732 Ca38 N24 Na24 O290
• Calculated formula: C534 H534 Ca38 N24 Na24 O290
• Title of publication: Nanocapsules of unprecedented internal volume seamed by calcium ions.
• Authors of publication: Sikligar, Kanishka; Kelley, Steven P.; Wagle, Durgesh V.; Ishtaweera, Piyuni; Baker, Gary A.; Atwood, Jerry L.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 34
• Pages of publication: 9063 - 9067
• a: 36.2373 ± 0.0012 Å
• b: 36.2373 ± 0.0012 Å
• c: 36.2373 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 47585 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 229
• Hermann-Mauguin space group symbol: I m -3 m
• Hall space group symbol: -I 4 2 3
• Residual factor for all reflections: 0.1333
• Residual factor for significantly intense reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.3689
• Weighted residual factors for all reflections included in the refinement: 0.4261
• Goodness-of-fit parameter for all reflections included in the refinement: 2.184
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No