Information card for entry 4105221

Structure parameters

• Formula: C37 H49 F6 N3 O7 S3
• Calculated formula: C37 H49 F6 N3 O7 S3
• SMILES: C1c2[n]3[S]([N]=1c1c(C(C)C)cccc1C(C)C)[N](=Cc3ccc2)c1c(cccc1C(C)C)C(C)C.FC(F)(F)S(=O)(=O)[O-].C(C)OCC.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: 19.38 ± 0.004 Å
• b: 15.591 ± 0.003 Å
• c: 14.358 ± 0.003 Å
• α: 90°
• β: 92.26 ± 0.03°
• γ: 90°
• Cell volume: 4334.9 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0818
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No