Information card for entry 8000238

Structure parameters

• Common name: 12
• Formula: C18 H16 O S
• Calculated formula: C18 H16 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: 13.5107 ± 0.0004 Å
• b: 8.4433 ± 0.0002 Å
• c: 13.5676 ± 0.0004 Å
• α: 90°
• β: 109.311 ± 0.001°
• γ: 90°
• Cell volume: 1460.64 ± 0.07 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: 0.0605
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No