Information card for entry 1550411

Structure parameters

• Formula: C30 H31 Al F28 N2 O3 Si
• Calculated formula: C30 H31 Al F28 N2 O3 Si
• SMILES: O(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)[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)F.[n+]1(ccc(N(C)C)cc1)[C@]1([C@@]([Si](C)(C)C)(C(=C1C)C)C)C.O(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)[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)F.[n+]1(ccc(N(C)C)cc1)[C@@]1([C@]([Si](C)(C)C)(C(=C1C)C)C)C
• Title of publication: Investigations on Non-Classical Silylium Ions Leading to a Cyclobutenyl Cation
• Authors of publication: Martens, Arthur; Kreuzer, Marvin; Ripp, Alexander Johannes Christoph; Schneider, Marius; Himmel, Daniel; Scherer, Harald; Krossing, Ingo
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.4236 ± 0.0002 Å
• b: 10.9684 ± 0.0003 Å
• c: 20.6676 ± 0.0005 Å
• α: 78.207 ± 0.001°
• β: 88.952 ± 0.002°
• γ: 83.352 ± 0.002°
• Cell volume: 2077.06 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No