Information card for entry 7055629

Structure parameters

• Formula: C45 H53 F12 N5 O12 S2
• Calculated formula: C45 H53 F12 N5 O12 S2
• SMILES: FC(F)(F)c1cc(NC2=C(N[C@@H](CCCNC3=C(Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C(=O)C3=O)C(=O)N3CCOCCOCCOCCOCCOCC3)C(=O)C2=O)cc(c1)C(F)(F)F.S(=O)(C)C.S(=O)(C)C
• Title of publication: An ion pair receptor facilitating the extraction of chloride salt from the aqueous to the organic phase
• Authors of publication: Zdanowski, Szymon; Piątek, Piotr; Romański, Jan
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 8
• Pages of publication: 7190
• a: 8.8305 ± 0.0017 Å
• b: 9.1614 ± 0.0018 Å
• c: 16.76 ± 0.003 Å
• α: 75.104 ± 0.005°
• β: 81.51 ± 0.005°
• γ: 77.835 ± 0.005°
• Cell volume: 1274.6 ± 0.4 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No