Information card for entry 1552376

Structure parameters

• Formula: C16 Al Cl3 F36 O4 Se
• Calculated formula: C15.996 Al Cl3 F35.994 O3.999 Se0.999
• SMILES: [Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[Se+](Cl)(Cl)Cl
• Title of publication: First Experimental Evidence for the Elusive Tetrahedral Cations [EP3]+ in the Condensed Phase
• Authors of publication: Weis, Philippe; Röhner, David C.; Prediger, Richard; Butschke, Burkhard; Scherer, Harald; Weber, Stefan; Krossing, Ingo
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 16.5135 ± 0.0007 Å
• b: 31.9553 ± 0.0016 Å
• c: 19.1323 ± 0.0009 Å
• α: 90°
• β: 105.965 ± 0.001°
• γ: 90°
• Cell volume: 9706.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No