Information card for entry 1557027

Structure parameters

• Formula: C66 H30 Al3 Ba F89 O9
• Calculated formula: C66 H30 Al3 Ba F89 O9
• SMILES: c12c(cccc1)[F][Ba]134([F]2)([F]c2c(cccc2)F)([F]c2c(cccc2)[F]1)[O](C(C(F)(F)F)(C(F)(F)F)C([F]3)(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]4.c1(c(c(c(c(c1C)C)C)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][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
• Title of publication: Soft interactions with hard Lewis acids: generation of mono- and dicationic alkaline-earth metal arene-complexes by direct oxidation.
• Authors of publication: Schorpp, Marcel; Krossing, Ingo
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 2068 - 2076
• a: 28.173 ± 0.003 Å
• b: 16.4313 ± 0.0017 Å
• c: 20.453 ± 0.002 Å
• α: 90°
• β: 90.107 ± 0.004°
• γ: 90°
• Cell volume: 9468.1 ± 1.7 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 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No