Information card for entry 7104080

Structure parameters

• Formula: C126.5 H118.5 Cl N13.5 O21
• Calculated formula: C126.5 H116 Cl N13.5 O21
• Title of publication: Anion-sealed single-molecule capsules
• Authors of publication: Atwood, Jerry L.; Szumna, Agnieszka
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 8
• Pages of publication: 940 - 941
• a: 18.891 ± 0.007 Å
• b: 15.913 ± 0.006 Å
• c: 37.075 ± 0.014 Å
• α: 90°
• β: 99.032 ± 0.007°
• γ: 90°
• Cell volume: 11007 ± 7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2923
• Residual factor for significantly intense reflections: 0.1307
• Weighted residual factors for significantly intense reflections: 0.2865
• Weighted residual factors for all reflections included in the refinement: 0.3429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No