Information card for entry 4106709

Structure parameters

• Formula: C27 H30 F3 N7 S3
• Calculated formula: C27 H30 F3 N7 S3
• SMILES: C(CNC(=S)Nc1ccc(cc1)F)N(CCNC(=S)Nc1ccc(cc1)F)CCNC(=S)Nc1ccc(cc1)F
• 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: 7.7351 ± 0.0015 Å
• b: 18.62 ± 0.004 Å
• c: 20.778 ± 0.004 Å
• α: 108.11 ± 0.03°
• β: 90.13 ± 0.03°
• γ: 95.55 ± 0.03°
• Cell volume: 2829.4 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0846
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No