Information card for entry 2242477

Structure parameters

• Chemical name: Tetramethanollithium 5,11,17,23-tetra-<i>tert</i>-butyl-25,26,27-trihydroxy-28-oxidocalix[4]arene methanol monosolvate
• Formula: C49 H75 Li O9
• Calculated formula: C49 H75 Li O9
• SMILES: c1(cc2c(c(c1)Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O-])C(C)(C)C.C[OH][Li]([OH]C)([OH]C)[OH]C.CO
• Title of publication: Crystal structure of a supramolecular lithium complex of <i>p</i>-<i>tert</i>-butylcalix[4]arene
• Authors of publication: Yamada, Manabu; Gandhi, Muniyappan Rajiv; Akimoto, Kazuhiko; Hamada, Fumio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 575 - 579
• a: 12.8434 ± 0.0004 Å
• b: 20.0919 ± 0.0006 Å
• c: 19.3168 ± 0.0006 Å
• α: 90°
• β: 92.561 ± 0.002°
• γ: 90°
• Cell volume: 4979.7 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes