Information card for entry 1551879

Structure parameters

• Formula: C88 H104 N12
• Calculated formula: C86.396 H101.995 N12
• Title of publication: Molecular shape sorting using molecular organic cages
• Authors of publication: Tamoghna Mitra; Kim E. Jelfs; Marc Schmidtmann; Adham Ahmed; Samantha Y. Chong; Dave J. Adams; Andrew I. Cooper
• Journal of publication: Nature Chemistry
• Year of publication: 2013
• Journal volume: 5
• Pages of publication: 276 - 281
• a: 17.5354 ± 0.001 Å
• b: 18.0598 ± 0.0011 Å
• c: 24.493 ± 0.002 Å
• α: 90°
• β: 90.554 ± 0.001°
• γ: 90°
• Cell volume: 7756.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No