Information card for entry 7217286

Structure parameters

• Common name: Na(thf)2-Aletbat
• Formula: C68 H104 Al Na O6
• Calculated formula: C68 H104 Al Na O6
• SMILES: [Al]123[O]([Na]([O]4CCCC4)([O]1c1c(cc(cc1C(C)(C)C)C(C)(C)C)CCc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)[O]1CCCC1)c1c(cc(cc1C(C)(C)C)C(C)(C)C)CCc1c(O2)c(C(C)(C)C)cc(c1)C(C)(C)C
• Title of publication: Halogen-free water-stable aluminates as replacement for persistent fluorinated weakly-coordinating anions
• Authors of publication: Söhner, T.; Braun, F.; Over, L. C.; Mehlhose, S.; Rominger, F.; Straub, B. F.
• Journal of publication: Green Chem.
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 4696
• a: 11.081 ± 0.002 Å
• b: 23.961 ± 0.006 Å
• c: 24.439 ± 0.006 Å
• α: 90°
• β: 101.533 ± 0.007°
• γ: 90°
• Cell volume: 6358 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1865
• Residual factor for significantly intense reflections: 0.1312
• Weighted residual factors for significantly intense reflections: 0.3141
• Weighted residual factors for all reflections included in the refinement: 0.3504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No