Information card for entry 1517307

Structure parameters

• Formula: C40 H32 Cl F12 N5 S4
• Calculated formula: C40 H32 Cl F12 N5 S4
• SMILES: [Cl-].S=C1C(=S)C(=C1Nc1ccc(cc1)C(F)(F)F)Nc1ccc(cc1)C(F)(F)F.S=C1C(=S)C(=C1Nc1ccc(cc1)C(F)(F)F)Nc1ccc(cc1)C(F)(F)F.[N+](C)(C)(C)C
• Title of publication: Thiosquaramides: pH switchable anion transporters
• Authors of publication: Busschaert, Nathalie; Elmes, Robert B. P.; Czech, Dawid D.; Wu, Xin; Kirby, Isabelle L.; Peck, Evan M.; Hendzel, Kevin D.; Shaw, Scott K.; Chan, Bun; Smith, Bradley D.; Jolliffe, Katrina A.; Gale, Philip A.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 3617
• a: 8.0301 ± 0.0005 Å
• b: 16.9861 ± 0.0011 Å
• c: 17.595 ± 0.0011 Å
• α: 64.243 ± 0.004°
• β: 80.825 ± 0.006°
• γ: 77.765 ± 0.005°
• Cell volume: 2106.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1221
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1516768
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No