Information card for entry 4038899

Structure parameters

• Formula: C28 H35 N O7 S8
• Calculated formula: C28 H35 N O7 S8
• SMILES: S1C2=C(SC(=C3SC(=C(S3)SC)SC)S2)Sc2cc3OCCOCCOCCOCCOCCOCCOc3cc12.N#CC
• Title of publication: Thermodynamic and electrochemical study of tailor-made crown ethers for redox-switchable (pseudo)rotaxanes
• Authors of publication: Hupatz, Henrik; Gaedke, Marius; Schröder, Hendrik V; Beerhues, Julia; Valkonen, Arto; Klautzsch, Fabian; Müller, Sebastian; Witte, Felix; Rissanen, Kari; Sarkar, Biprajit; Schalley, Christoph A.
• Journal of publication: Beilstein Journal of Organic Chemistry
• Year of publication: 2020
• Journal volume: 16
• Pages of publication: 2576 - 2588
• a: 31.5592 ± 0.0013 Å
• b: 12.8309 ± 0.0005 Å
• c: 8.3107 ± 0.0003 Å
• α: 90°
• β: 94.379 ± 0.003°
• γ: 90°
• Cell volume: 3355.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No