Information card for entry 1552375

Structure parameters

• Formula: C12 Al Cl3 F28 O3 Se
• Calculated formula: C12 Al Cl3 F28 O3 Se
• SMILES: [Al]([F][Se](Cl)(Cl)Cl)(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
• 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: 17.32 ± 0.0012 Å
• b: 14.8685 ± 0.001 Å
• c: 10.2605 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2642.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0336
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No