Information card for entry 4038083

Structure parameters

• Formula: C56 H88.2 Cl3 F0.9 N8 O9.1
• Calculated formula: C56 H88.2 Cl3 F0.9 N8 O9.1
• Title of publication: Highly Selective Fluoride Recognition by a Small Tris-Urea Covalent Cage.
• Authors of publication: Delecluse, Magalie; Colomban, Cédric; Chatelet, Bastien; Chevallier-Michaud, Sabine; Moraleda, Delphine; Dutasta, Jean-Pierre; Martinez, Alexandre
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 4706 - 4711
• a: 12.1056 ± 0.0003 Å
• b: 18.4895 ± 0.0005 Å
• c: 27.4703 ± 0.0007 Å
• α: 90°
• β: 96.269 ± 0.002°
• γ: 90°
• Cell volume: 6111.8 ± 0.3 ų
• Cell temperature: 220 ± 0.1 K
• Ambient diffraction temperature: 220 ± 0.1 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: 0.1206
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.2549
• Weighted residual factors for all reflections included in the refinement: 0.287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No