Information card for entry 7129315

Structure parameters

• Formula: C15 H12 F2 N4 O2 S
• Calculated formula: C15 H12 F2 N4 O2 S
• Title of publication: Catalytic regioselective construction of phenylthio- and phenoxyldifluoroalkyl tetrazoles from difluorodiazoketones
• Authors of publication: Shi, Hong-Song; Li, Shuo-Han; Zhang, Fa-Guang; Ma, Jun-An
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 5.447 ± 0.0004 Å
• b: 26.496 ± 0.004 Å
• c: 11.3845 ± 0.0012 Å
• α: 90°
• β: 102.428 ± 0.007°
• γ: 90°
• Cell volume: 1604.6 ± 0.3 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2488
• Weighted residual factors for all reflections included in the refinement: 0.2626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No