Information card for entry 1554787

Structure parameters

• Common name: KH-11
• Formula: C40 H46 O2 S2
• Calculated formula: C40 H46 O2 S2
• SMILES: c12ccc3c(c1C(=O)/C(=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1)S2)S/C(=C\c1cc(cc(c1)C(C)(C)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: 9.4599 ± 0.0007 Å
• b: 10.4995 ± 0.0008 Å
• c: 17.9405 ± 0.0013 Å
• α: 82.254 ± 0.002°
• β: 86.522 ± 0.003°
• γ: 88.292 ± 0.002°
• Cell volume: 1762 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No