Information card for entry 1553945

Structure parameters

• Formula: C13 H9 Br Cl F4 N S
• Calculated formula: C13 H9 Br Cl F4 N S
• SMILES: Brc1ccc(S(F)(F)(F)(F)/C=C(/Cl)c2ccccc2)nc1
• Title of publication: Synthesis of pyridine trans-tetrafluoro-λ6-sulfane derivatives via radical addition
• Authors of publication: Das, Prajwalita; Takada, Masahiro; Tokunaga, Etsuko; Saito, Norimichi; Shibata, Norio
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 719
• a: 6.18585 ± 0.00012 Å
• b: 19.014 ± 0.0005 Å
• c: 13.0299 ± 0.0003 Å
• α: 90°
• β: 104.086 ± 0.0007°
• γ: 90°
• Cell volume: 1486.46 ± 0.06 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No