Information card for entry 4105222

Structure parameters

• Formula: C37 H49 F6 N3 O7 S2 Se
• Calculated formula: C37 H49 F6 N3 O7 S2 Se
• SMILES: C1=[N](c2c(C(C)C)cccc2C(C)C)[Se]2[n]3c1cccc3C=[N]2c1c(C(C)C)cccc1C(C)C.FC(F)(F)S(=O)(=O)[O-].O(CC)CC.FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Remarkably Stable Chalcogen(II) Dications
• Authors of publication: Caleb D. Martin; Christine M. Le; Paul J. Ragogna
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15126 - 15127
• a: 19.3723 ± 0.0011 Å
• b: 15.4754 ± 0.0009 Å
• c: 14.5351 ± 0.0007 Å
• α: 90°
• β: 91.768 ± 0.002°
• γ: 90°
• Cell volume: 4355.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No