Information card for entry 1545904

Structure parameters

• Formula: C50 H81 Li O2
• Calculated formula: C50 H81 Li O2
• SMILES: c1(c(cccc1c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)[Li]([O](CC)CC)[O](CC)CC
• Title of publication: Synthesis of 2,6-Hexa-tert-butylterphenyl Derivatives, 2,6-(2,4,6-t-Bu3C6H2)2C6H3X, where X = I, Li, OH, SH, N3, or NH2
• Authors of publication: Bukhryakov, Konstantin V.; Schrock, Richard R.; Hoveyda, Amir H.; Müller, Peter; Becker, Jonathan
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 9.7973 ± 0.0016 Å
• b: 25.876 ± 0.004 Å
• c: 18.478 ± 0.003 Å
• α: 90°
• β: 93.768 ± 0.003°
• γ: 90°
• Cell volume: 4674.3 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0941
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No