Information card for entry 1552283

Structure parameters

• Formula: C30 H36 O6 S8
• Calculated formula: C30 H36 O6 S8
• SMILES: C12=C(SCCOc3cc4ccccc4cc3OCCOCCOCCOCCOCCS1)SC(=C1SC(=C(S1)SC)SC)S2
• Title of publication: Chiroptical inversion of a planar chiral redox-switchable rotaxane
• Authors of publication: Gaedke, Marius; Witte, Felix; Anhäuser, Jana; Hupatz, Henrik; Schröder, Hendrik V.; Valkonen, Arto; Rissanen, Kari; Lützen, Arne; Paulus, Beate; Schalley, Christoph A.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 25.1361 ± 0.0006 Å
• b: 5.0949 ± 0.0001 Å
• c: 30.6018 ± 0.0009 Å
• α: 90°
• β: 109.649 ± 0.002°
• γ: 90°
• Cell volume: 3690.84 ± 0.16 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1606
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No