Information card for entry 7129317

Structure parameters

• Formula: C15 H10 Br F3 N4 S
• Calculated formula: C15 H10 Br F3 N4 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: 10.1584 ± 0.0016 Å
• b: 4.7541 ± 0.0007 Å
• c: 34.462 ± 0.005 Å
• α: 90°
• β: 96.312 ± 0.007°
• γ: 90°
• Cell volume: 1654.2 ± 0.4 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• 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: 0.0762
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No