Information card for entry 1551877

Structure parameters

• Formula: C114.75 H141 N12
• Calculated formula: C114.695 H102 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: 28.3772 ± 0.0019 Å
• b: 35.137 ± 0.002 Å
• c: 21.3407 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21279 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.3005
• Weighted residual factors for all reflections included in the refinement: 0.3055
• Goodness-of-fit parameter for all reflections included in the refinement: 2.345
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No