Information card for entry 1516770

Structure parameters

• Formula: C18 H18 N2 O S3
• Calculated formula: C18 H18 N2 O S3
• SMILES: S=C1C(=S)C(=C1Nc1ccccc1)Nc1ccccc1.S(=O)(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: 8.0488 ± 0.0001 Å
• b: 11.6233 ± 0.0001 Å
• c: 19.2104 ± 0.0001 Å
• α: 90°
• β: 90.883 ± 0.001°
• γ: 90°
• Cell volume: 1796.99 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0315
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No