Information card for entry 1514480

Structure parameters

• Formula: C55 H68 B4 F16 N16 O4
• Calculated formula: C55 H68 B4 F16 N16 O4
• Title of publication: A pyrrole-based triazolium-phane with NH and cationic CH donor groups as a receptor for tetrahedral oxyanions that functions in polar media
• Authors of publication: Cai, Jiajia; Hay, Benjamin P.; Young, Neil J.; Yang, Xiaoping; Sessler, Jonathan L.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1560
• a: 15.7015 ± 0.0005 Å
• b: 12.8679 ± 0.0003 Å
• c: 18.0196 ± 0.0006 Å
• α: 90°
• β: 105.064 ± 0.001°
• γ: 90°
• Cell volume: 3515.66 ± 0.18 ų
• Cell temperature: 113 ± 1 K
• Ambient diffraction temperature: 113 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.2782
• Weighted residual factors for all reflections included in the refinement: 0.2881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No