Information card for entry 7231074

Structure parameters

• Formula: C128 H168 N15 O17 P S
• Calculated formula: C128 H168 N15 O17 P S
• Title of publication: Full elucidation of the transmembrane anion transport mechanism of squaramides using in silico investigations.
• Authors of publication: Marques, Igor; Costa, Pedro M. R.; Q Miranda, Margarida; Busschaert, Nathalie; Howe, Ethan N. W.; Clarke, Harriet J.; Haynes, Cally J. E.; Kirby, Isabelle L.; Rodilla, Ananda M.; Pérez-Tomás, Ricardo; Gale, Philip A.; Félix, Vítor
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 32
• Pages of publication: 20796 - 20811
• a: 28.4389 ± 0.0004 Å
• b: 15.9129 ± 0.0002 Å
• c: 56.0834 ± 0.0009 Å
• α: 90°
• β: 91.1396 ± 0.0014°
• γ: 90°
• Cell volume: 25375.3 ± 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: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.1102
• Weighted residual factors for significantly intense reflections: 0.3782
• Weighted residual factors for all reflections included in the refinement: 0.3924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.869
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No