Information card for entry 4106717

Structure parameters

• Formula: C36 H39 Cl2 F15 N8 S3
• Calculated formula: C36 H39 Cl2 F15 N8 S3
• SMILES: C(CNC(=S)Nc1c(c(c(c(c1F)F)F)F)F)N(CCNC(=S)Nc1c(c(c(c(c1F)F)F)F)F)CCNC([S-])=Nc1c(c(c(c(c1F)F)F)F)F.C(Cl)Cl.C(C)[N+](CC)(CC)CC
• 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: 23.0166 ± 0.0003 Å
• b: 18.0997 ± 0.0002 Å
• c: 23.5278 ± 0.0003 Å
• α: 90°
• β: 111.435 ± 0.001°
• γ: 90°
• Cell volume: 9123.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1275
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.242
• Weighted residual factors for all reflections included in the refinement: 0.2721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No