Information card for entry 4034288

Structure parameters

• Formula: C57 H81 Cl3 N5 O6.5
• Calculated formula: C57 H81 Cl3 N5 O6.5
• SMILES: O=C1Nc2ccccc2NC(=O)c2cc(cc(c2)C(C)(C)C)C(=O)Nc2ccccc2NC(=O)c2cc1cc(c2)C(C)(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.O=C([O-])C.O(CC)CC.C(Cl)(Cl)Cl
• Title of publication: Stabilization and Extraction of Fluoride Anion Using a Tetralactam Receptor.
• Authors of publication: Liu, Wenqi; Oliver, Allen G.; Smith, Bradley D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4050 - 4057
• a: 25.208 ± 0.002 Å
• b: 16.8924 ± 0.0013 Å
• c: 26.912 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11459.8 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.2126
• Weighted residual factors for all reflections included in the refinement: 0.2297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No