Information card for entry 1516769

Structure parameters

• Formula: C34 H50 N2 O3 S
• Calculated formula: C34 H50 N2 O3 S
• SMILES: O=C1C(=C(Nc2cc(cc(c2)C(C)(C)C)C(C)(C)C)C1=O)Nc1cc(cc(c1)C(C)(C)C)C(C)(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: 11.0175 ± 0.0006 Å
• b: 12.8086 ± 0.0007 Å
• c: 12.9025 ± 0.0007 Å
• α: 91.871 ± 0.002°
• β: 113.774 ± 0.002°
• γ: 96.73 ± 0.002°
• Cell volume: 1648.39 ± 0.16 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: 0.084
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No