Information card for entry 1551878

Structure parameters

• Formula: C108 H129 N12
• Calculated formula: C107.995 H116.5 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: 20.515 ± 0.003 Å
• b: 28.04 ± 0.004 Å
• c: 35.607 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20483 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1999
• Weighted residual factors for all reflections included in the refinement: 0.2184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No