Information card for entry 2021142

Structure parameters

• Chemical name: (18-Crown-6)bis(tetrahydrofuran-κ<i>O</i>)sodium bis(η^6^-1,1,2,2-tetraphenylethenediyl)scandium(III) tetrahydrofuran disolvate
• Formula: C80 H96 Na O10 Sc
• Calculated formula: C80 H96 Na O10 Sc
• SMILES: [C]12(=[C]3([cH]4[cH](cccc4)[Sc]456723([cH]2c1cccc2)[C](=[C]4([c]16[cH]7cccc1)c1ccccc1)(c1[cH]5cccc1)c1ccccc1)c1ccccc1)c1ccccc1.C1CCCO1.O1CC[O]2CC[O]3CC[O](CC[O]4CC[O]5CC1)[Na]2345([O]1CCCC1)[O]1CCCC1.C1CCCO1
• Title of publication: Scandium complexes with the tetraphenylethylene and anthracene dianions
• Authors of publication: Ellis, John E.; Minyaev, Mikhail E.; Nifant'ev, Ilya E.; Churakov, Andrei V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• Pages of publication: 769 - 781
• a: 12.6071 ± 0.0018 Å
• b: 14.764 ± 0.002 Å
• c: 18.585 ± 0.003 Å
• α: 84.507 ± 0.002°
• β: 88.508 ± 0.002°
• γ: 84.033 ± 0.002°
• Cell volume: 3424.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.156
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes