Information card for entry 1554786

Structure parameters

• Formula: C36 H38 O2 S2
• Calculated formula: C36 H38 O2 S2
• SMILES: c12ccc3c(c1C(=O)/C(=C/c1c(cccc1C(C)C)C(C)C)S2)S/C(=C/c1c(cccc1C(C)C)C(C)C)C3=O
• 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: 19.6986 ± 0.0013 Å
• b: 10.9502 ± 0.0008 Å
• c: 16.5805 ± 0.0011 Å
• α: 90°
• β: 122.988 ± 0.0017°
• γ: 90°
• Cell volume: 2999.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No