Information card for entry 1554711

Structure parameters

• Formula: C12 H6 F N2 S2
• Calculated formula: C12 H6 F 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: 5.9315 ± 0.0006 Å
• b: 4.9497 ± 0.0005 Å
• c: 18.794 ± 0.002 Å
• α: 90°
• β: 95.89 ± 0.004°
• γ: 90°
• Cell volume: 548.86 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0928
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No