Information card for entry 8105895

Structure parameters

• Formula: C18 H14 S2
• Calculated formula: C18 H14 S2
• Title of publication: Crystal structure and optical properties of 1,6-bis(methylthio)pyrene, C18H14S2
• Authors of publication: Wang, Guang-Qing; Fang, Hong-Bo; Xu, Li-Hua; Ni, Zhong-Hai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 5
• Pages of publication: 929 - 931
• a: 10.196 ± 0.003 Å
• b: 14.756 ± 0.004 Å
• c: 9.508 ± 0.003 Å
• α: 90°
• β: 103.965 ± 0.014°
• γ: 90°
• Cell volume: 1388.2 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• 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: 0.0755
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No