Information card for entry 4348880

Structure parameters

• Formula: C7 Cl F4 N2 Se2
• Calculated formula: C7 Cl F4 N2 Se2
• SMILES: [Se]1[Se][N]C(=N1)c1c(c(c(c(c1F)F)Cl)F)F
• Title of publication: Structural Studies of Perfluoroaryldiselenadiazolyl Radicals: Insights into Dithiadiazolyl Chemistry.
• Authors of publication: Melen, Rebecca L.; Less, Robert J.; Pask, Christopher M.; Rawson, Jeremy M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 22
• Pages of publication: 11747 - 11759
• a: 12.454 ± 0.003 Å
• b: 6.104 ± 0.0012 Å
• c: 25.231 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1918 ± 0.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1994
• Residual factor for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections: 0.3416
• Weighted residual factors for all reflections included in the refinement: 0.2819
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No