Information card for entry 7039759

Structure parameters

• Formula: C49 H59 F12 N7 O5
• Calculated formula: C49 H59 F12 N7 O5
• SMILES: C(=O)(Nc1ccccc1NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Nc1ccccc1NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F.C(CCC)[N+](CCCC)(CCCC)CCCC.C(=O)(C)[O-]
• Title of publication: Tris-ureas as transmembrane anion transporters.
• Authors of publication: Olivari, Martina; Montis, Riccardo; Berry, Stuart N.; Karagiannidis, Louise E.; Coles, Simon J.; Horton, Peter N.; Mapp, Lucy K.; Gale, Philip A.; Caltagirone, Claudia
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 29
• Pages of publication: 11892 - 11897
• a: 14.0834 ± 0.001 Å
• b: 14.4242 ± 0.001 Å
• c: 15.5069 ± 0.0011 Å
• α: 110.124 ± 0.003°
• β: 90.77 ± 0.003°
• γ: 114.879 ± 0.003°
• Cell volume: 2636.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No