Information card for entry 4130718

Structure parameters

• Common name: 48-2
• Formula: C19 H19 N O S
• Calculated formula: C19 H19 N O S
• SMILES: S1c2ccccc2C(=O)C\1=C\c1c(cc(N(C)C)cc1C)C
• 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: 9.7376 ± 0.0003 Å
• b: 18.717 ± 0.0006 Å
• c: 8.9622 ± 0.0003 Å
• α: 90°
• β: 97.579 ± 0.001°
• γ: 90°
• Cell volume: 1619.17 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No