Information card for entry 4106719

Structure parameters

• Formula: C47 H66 F15 N8 O5 P S3
• Calculated formula: C47 H66 F15 N8 O5 P S3
• SMILES: C(CNC(=S)Nc1c(F)c(F)c(F)c(F)c1F)N(CCNC(=S)Nc1c(c(c(c(c1F)F)F)F)F)CCNC(=S)Nc1c(c(c(c(c1F)F)F)F)F.C(CCC)[N+](CCCC)(CCCC)CCCC.O=P([O-])(O)O.C(C)OCC
• Title of publication: Structure-Activity Relationships in Tripodal Transmembrane Anion Transporters: The Effect of Fluorination
• Authors of publication: Nathalie Busschaert; Marco Wenzel; Mark E. Light; Paulina Iglesias-Hernández; Ricardo Pérez-Tomás; Philip A. Gale
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14136 - 14148
• a: 12.0334 ± 0.0019 Å
• b: 16.235 ± 0.003 Å
• c: 16.947 ± 0.003 Å
• α: 76.759 ± 0.009°
• β: 74.367 ± 0.011°
• γ: 77.746 ± 0.01°
• Cell volume: 3063.3 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1725
• Residual factor for significantly intense reflections: 0.1323
• Weighted residual factors for significantly intense reflections: 0.3319
• Weighted residual factors for all reflections included in the refinement: 0.36
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No