Information card for entry 4130716

Structure parameters

• Common name: 8-2
• Formula: C17 H15 N O S
• Calculated formula: C17 H15 N O S
• SMILES: S1c2ccccc2C(=O)C\1=C\c1ccc(N(C)C)cc1
• 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: 9.3079 ± 0.0008 Å
• b: 12.1781 ± 0.0012 Å
• c: 13.2465 ± 0.0013 Å
• α: 106.732 ± 0.003°
• β: 92.499 ± 0.003°
• γ: 108.633 ± 0.003°
• Cell volume: 1347.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0804
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No