Information card for entry 4125652

Structure parameters

• Formula: C37.86 H46.78 I2 N6.93 O6 Se2
• Calculated formula: C37.856 H46.784 I2.0001 N6.928 O6 Se2
• Title of publication: Chalcogen Bonding Macrocycles and [2]Rotaxanes for Anion Recognition.
• Authors of publication: Lim, Jason Y. C.; Marques, Igor; Thompson, Amber L.; Christensen, Kirsten E.; Félix, Vítor; Beer, Paul D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 3122 - 3133
• a: 22.6944 ± 0.0007 Å
• b: 21.4972 ± 0.0005 Å
• c: 9.4414 ± 0.0003 Å
• α: 90°
• β: 99.847 ± 0.003°
• γ: 90°
• Cell volume: 4538.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0978
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections: 0.199
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9868
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No