Information card for entry 7231075

Structure parameters

• Chemical name: bis phenylsquaramide
• Formula: C30 H30 N4 O6 S2
• Calculated formula: C30 H30 N4 O6 S2
• 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: 9.638 ± 0.007 Å
• b: 10.144 ± 0.008 Å
• c: 15.997 ± 0.011 Å
• α: 102.159 ± 0.013°
• β: 95.626 ± 0.01°
• γ: 101.283 ± 0.007°
• Cell volume: 1483.5 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1013
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No