Information card for entry 1550019

Structure parameters

• Common name: A4
• Formula: C38 H23 N3 O26 S8
• Calculated formula: C38 H22 N3 O26 S8
• SMILES: S1Sc2c(C(=O)[O-])cc(SSc3c(C(=O)[O-])cc(SSc4cc(C(=O)[O-])c(SSc5c(cc1c(C(=O)[O-])c5)C(=O)[O-])cc4C(=O)[O-])c(C(=O)[O-])c3)c(C(=O)[O-])c2.O=C(N)C(=[NH2+])CCCCN.O.O.O.O.O.O.O.O.O
• Title of publication: Wetting the lock and key enthalpically favours polyelectrolytes binding
• Authors of publication: Jeamet, Emeric; Septavaux, Jean; Héloin, Alexandre; Donnier-Maréchal, Marion; Dumartin, Melissa; OURRI, Benjamin; Mandal, Pradeep Kumar; Huc, Ivan; Bignon, Emmanuelle; Dumont, Elise; Morell, Christophe; Francoia, Jean-Patrick; PERRET, Florent; Vial, Laurent; Leclaire, Julien
• Journal of publication: Chemical Science
• Year of publication: 2018
• a: 11.0583 ± 0.0001 Å
• b: 10.7138 ± 0.0001 Å
• c: 21.6433 ± 0.0003 Å
• α: 90°
• β: 91.862 ± 0.001°
• γ: 90°
• Cell volume: 2562.87 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No