Information card for entry 1517310

Structure parameters

• Formula: C36 H56 N2 O2 S4
• Calculated formula: C36 H56 N2 O2 S4
• SMILES: CC(C)(C)c1cc(NC2=C(Nc3cc(cc(c3)C(C)(C)C)C(C)(C)C)C(=S)C2=S)cc(C(C)(C)C)c1.S(=O)(C)C.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: 18.2073 ± 0.0006 Å
• b: 11.9379 ± 0.0002 Å
• c: 19.5492 ± 0.0006 Å
• α: 90°
• β: 115.355 ± 0.004°
• γ: 90°
• Cell volume: 3839.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Duplicate of: 1516771
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No