Information card for entry 4038901

Structure parameters

• Formula: C44 H50 N4 O10
• Calculated formula: C44 H50 N4 O10
• 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: 13.6717 ± 0.0013 Å
• b: 9.8821 ± 0.001 Å
• c: 28.639 ± 0.003 Å
• α: 90°
• β: 90.657 ± 0.004°
• γ: 90°
• Cell volume: 3869 ± 0.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No