Information card for entry 4106713

Structure parameters

• Formula: C43 H54 Cl F15 N8 S3
• Calculated formula: C43 H54 Cl F15 N8 S3
• SMILES: [Cl-].S=C(NCCN(CCNC(=S)Nc1c(F)c(F)c(F)c(F)c1F)CCNC(=S)Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 11.883 ± 0.0002 Å
• b: 14.077 ± 0.0002 Å
• c: 16.0453 ± 0.0001 Å
• α: 80.918 ± 0.001°
• β: 81.677 ± 0.001°
• γ: 80.137 ± 0.001°
• Cell volume: 2592 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No