Information card for entry 4034286

Structure parameters

• Formula: C52 H72 Cl N5 O4
• Calculated formula: C52 H72 Cl N5 O4
• SMILES: [Cl-].O=C1Nc2c(NC(=O)c3cc(C(=O)Nc4c(NC(=O)c5cc1cc(c5)C(C)(C)C)cccc4)cc(c3)C(C)(C)C)cccc2.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 13.56 ± 0.003 Å
• b: 17.972 ± 0.004 Å
• c: 23.795 ± 0.005 Å
• α: 90°
• β: 104.412 ± 0.004°
• γ: 90°
• Cell volume: 5616 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No