Information card for entry 1554721

Structure parameters

• Formula: C12 H4 F4 N2 S2
• Calculated formula: C12 H4 F4 N2 S2
• SMILES: c1(cncs1)c1c(c(F)c(c2cncs2)c(c1F)F)F
• 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: 3.8531 ± 0.0006 Å
• b: 23.868 ± 0.003 Å
• c: 6.121 ± 0.0009 Å
• α: 90°
• β: 95.29 ± 0.003°
• γ: 90°
• Cell volume: 560.53 ± 0.14 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• 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: 0.032
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No