Information card for entry 1554788

Structure parameters

• Formula: C41 H48 O2 S2
• Calculated formula: C41 H48 O2 S2
• SMILES: c12c(c3c(cc1C(=O)/C(S2)=C/c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(=O)/C(S3)=C/c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C
• Title of publication: Symmetric and nonsymmetric bis-hemithioindigos ‒ precise visible light controlled shape-shifters
• Authors of publication: Hoffmann, Kerstin; Guentner, Manuel; Mayer, Peter; Dube, Henry
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 1244
• a: 11.3446 ± 0.0008 Å
• b: 17.747 ± 0.0013 Å
• c: 17.3945 ± 0.0012 Å
• α: 90°
• β: 97.039 ± 0.002°
• γ: 90°
• Cell volume: 3475.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0798
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No