Information card for entry 1554790

Structure parameters

• Formula: C37 H40 O2 S2
• Calculated formula: C37 H40 O2 S2
• SMILES: C1(/Sc2c(C1=O)cc1c(c2C)S/C(C1=O)=C\c1c(cccc1C(C)C)C(C)C)=C/c1c(cccc1C(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: 14.4032 ± 0.0007 Å
• b: 9.233 ± 0.0005 Å
• c: 24.7181 ± 0.0015 Å
• α: 90°
• β: 93.6338 ± 0.0015°
• γ: 90°
• Cell volume: 3280.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0599
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No