Information card for entry 1550096

Structure parameters

• Formula: C41 H56 N8 O20 S4
• Calculated formula: C41 H56 N8 O20 S4
• SMILES: c1cc(ccc1S(=O)(=O)[O-])C(c1ccc(cc1)S(=O)(=O)[O-])(c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-].[NH2+]=C(c1ccc(cc1)C(=[NH2+])N)N.O.O.c1c(C(=[NH2+])N)ccc(c1)C(=[NH2+])N.O.O.O.O.O.O
• 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: 25.7276 ± 0.0005 Å
• b: 25.7276 ± 0.0005 Å
• c: 7.7202 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5110.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0503
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No