Information card for entry 8000240

Structure parameters

• Common name: 204
• Formula: C18 H16 O2 S
• Calculated formula: C18 H16 O2 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: 6.2782 ± 0.0002 Å
• b: 11.0313 ± 0.0003 Å
• c: 20.7739 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1438.73 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No