Information card for entry 4038900

Structure parameters

• Formula: C46 H46 N2 O12
• Calculated formula: C46 H46 N2 O12
• 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: 19.695 ± 0.004 Å
• b: 9.1282 ± 0.0016 Å
• c: 21.618 ± 0.004 Å
• α: 90°
• β: 96.451 ± 0.011°
• γ: 90°
• Cell volume: 3861.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No