Information card for entry 4114085

Structure parameters

• Formula: C50.9 H77.89 Cl0.21 F N12.9 O6
• Calculated formula: C50.8955 H77.8955 Cl0.209 F N12.8955 O6
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.N12CCNC(=O)c3nc(ccc3)C(=O)NCCN(CCNC(=O)c3nc(ccc3)C(=O)NCC1)CCNC(=O)c1nc(C(=O)NCC2)ccc1.[F-].CC#N.ClCCl
• Title of publication: New Polyamide Cryptand for Anion Binding
• Authors of publication: Sung Ok Kang; José M. Llinares; Douglas Powell; David VanderVelde; Kristin Bowman-James
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 10152 - 10153
• a: 11.2721 ± 0.0014 Å
• b: 20.173 ± 0.002 Å
• c: 23.226 ± 0.003 Å
• α: 90°
• β: 91.96 ± 0.003°
• γ: 90°
• Cell volume: 5278.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1023
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No