Information card for entry 4130717

Structure parameters

• Formula: C19 H19 N O S
• Calculated formula: C19 H19 N O S
• SMILES: c12ccccc1C(=O)C(=C\c1c(cc(cc1C)C)N(C)C)\S2
• Title of publication: Twisted Hemithioindigo Photoswitches: Solvent Polarity Determines the Type of Light-Induced Rotations.
• Authors of publication: Wiedbrauk, Sandra; Maerz, Benjamin; Samoylova, Elena; Reiner, Anne; Trommer, Florian; Mayer, Peter; Zinth, Wolfgang; Dube, Henry
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 37
• Pages of publication: 12219 - 12227
• a: 8.331 ± 0.0004 Å
• b: 9.1106 ± 0.0004 Å
• c: 11.7677 ± 0.0005 Å
• α: 78.4434 ± 0.0013°
• β: 88.9037 ± 0.0013°
• γ: 63.9928 ± 0.0011°
• Cell volume: 784.06 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.088
• 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