Information card for entry 8000239

Structure parameters

• Formula: C20 H20 O S
• Calculated formula: C20 H20 O S
• Title of publication: Ingredients to TICT Formation in Donor Substituted Hemithioindigo.
• Authors of publication: Wiedbrauk, Sandra; Maerz, Benjamin; Samoylova, Elena; Mayer, Peter; Zinth, Wolfgang; Dube, Henry
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 1585 - 1592
• a: 8.6197 ± 0.0005 Å
• b: 13.3862 ± 0.0008 Å
• c: 13.6456 ± 0.0009 Å
• α: 90°
• β: 102.746 ± 0.0019°
• γ: 90°
• Cell volume: 1535.7 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No