Information card for entry 1554785

Structure parameters

• Common name: KH-195
• Formula: C11 H12 O4 S2
• Calculated formula: C11 H12 O4 S2
• SMILES: S(c1c(c(SCC(=O)O)ccc1)C)CC(=O)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: 5.1535 ± 0.0002 Å
• b: 7.3073 ± 0.0003 Å
• c: 16.2864 ± 0.0007 Å
• α: 81.694 ± 0.002°
• β: 82.41 ± 0.002°
• γ: 74.561 ± 0.001°
• Cell volume: 582.16 ± 0.04 ų
• Cell temperature: 109 ± 2 K
• Ambient diffraction temperature: 109 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No