Information card for entry 7119691

Structure parameters

• Formula: C18 H14 Br2 N2 O4 S2
• Calculated formula: C18 H14 Br2 N2 O4 S2
• SMILES: Brc1ccc(S(=O)(=O)Nc2c(NS(=O)(=O)c3ccc(Br)cc3)cccc2)cc1
• Title of publication: Bis(sulfonamide) transmembrane carriers allow pH-gated inversion of ion selectivity.
• Authors of publication: Roy, Arundhati; Biswas, Oindrila; Talukdar, Pinaki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 21
• Pages of publication: 3122 - 3125
• a: 24.178 ± 0.002 Å
• b: 6.638 ± 0.0006 Å
• c: 24.262 ± 0.002 Å
• α: 90°
• β: 99.235 ± 0.005°
• γ: 90°
• Cell volume: 3843.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No