Information card for entry 1550097

Structure parameters

• Chemical name: POS-1 273K
• Formula: C41 H40 N8 O12 S4
• Calculated formula: C164 H160 N32 O48 S16
• SMILES: C(c1ccc(cc1)S(=O)(=O)[O-])(c1ccc(cc1)S(=O)(=O)[O-])(c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-].c1c(ccc(c1)C(=[NH2+])N)C(=[NH2+])N.c1c(ccc(c1)C(=[NH2+])N)C(=[NH2+])N
• Title of publication: Double Helix of Opposite Charges to Form Channels with Unique CO2 Selectivity and Dynamics
• Authors of publication: Sozzani, Piero; Xing, Guolong; Bassanetti, Irene; Bracco, Silvia; Negroni, Mattia; Bezuidenhout, Charl; Ben, Teng; Comotti, Angiolina
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 25.1179 ± 0.0007 Å
• b: 25.1179 ± 0.0007 Å
• c: 7.6702 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4839.2 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.2728
• Weighted residual factors for all reflections included in the refinement: 0.31
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No