Information card for entry 1554716

Structure parameters

• Formula: C12 H4 F4 N2 S2
• Calculated formula: C12 H4 F4 N2 S2
• Title of publication: Synthesis, characterization and crystal structures of novel fluorinated di(thiazolyl)benzene derivatives
• Authors of publication: Barłóg, Maciej; Kulai, Ihor; Ji, Xiaozhou; Bhuvanesh, Nattamai; Dey, Somnath; Sliwinski, Eric Pierre; Bazzi, Hassan S.; Fang, Lei; Al-Hashimi, Mohammed
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 780
• a: 5.0225 ± 0.0008 Å
• b: 7.1949 ± 0.0014 Å
• c: 17.29 ± 0.003 Å
• α: 84.549 ± 0.003°
• β: 83.096 ± 0.002°
• γ: 70.873 ± 0.002°
• Cell volume: 584.99 ± 0.18 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No