Information card for entry 2228341

Structure parameters

• Chemical name: μ~2~-Acetone-diacetone[μ~3~-tris(trifluoromethyl)methanolato]bis[μ~2~- tris(trifluoromethyl)methanolato]trilithium
• Formula: C21 H18 F27 Li3 O6
• Calculated formula: C21 H18 F27 Li3 O6
• SMILES: [Li]12([O](C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)[Li]3[O](C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)[Li]([O]23C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)([O]1=C(C)C)[O]=C(C)C)[O]=C(C)C
• Title of publication: μ~2~-Acetone-diacetone[μ~3~-tris(trifluoromethyl)methanolato]bis[μ~2~-tris(trifluoromethyl)methanolato]trilithium
• Authors of publication: Vitze, Hannes; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1527
• a: 20.6939 ± 0.0017 Å
• b: 11.594 ± 0.001 Å
• c: 15.2211 ± 0.0013 Å
• α: 90°
• β: 102.246 ± 0.007°
• γ: 90°
• Cell volume: 3568.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1846
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.2582
• Weighted residual factors for all reflections included in the refinement: 0.3129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes