Information card for entry 7110586

Structure parameters

• Common name: para-bromotetrafluorophenyl-1,2,3,5-dithiadiazolyl
• Chemical name: 4-(4'-bromo-2',3',5',6'-tetrafluorophenyl)-1,2,3,5-dithiadiazolyl
• Formula: C7 Br F4 N2 S2
• Calculated formula: C7 Br F4 N2 S2
• SMILES: Brc1c(F)c(F)c(C2=NSS[N]2)c(F)c1F
• Title of publication: A novel paramagnetic dithiadiazolyl radical: Crystal structure and magnetic properties of p-BrC6F4CNSSN•
• Authors of publication: Antorrena, Guillermo; Palacio, Fernando; Davies, John E.; Hartley, Matthew; Rawson, Jeremy M.; Smith, J.Nicholas B.; Steiner, Alexander
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 15
• Pages of publication: 1393
• a: 8.263 ± 0.002 Å
• b: 20.426 ± 0.004 Å
• c: 11.556 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1950.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.1328
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No