Information card for entry 4022592

Structure parameters

• Common name: Compound 13
• Chemical name: 4,4'-di-tert-butyl-o-terphenyl
• Formula: C26 H30
• Calculated formula: C26 H30
• SMILES: c1(ccc(cc1)C(C)(C)C)c1c(c2ccc(cc2)C(C)(C)C)cccc1
• Title of publication: Controlling the Scholl Reaction
• Authors of publication: Benjamin T. King; Jiří Kroulík; Charles R. Robertson; Pawel Rempala; Cameron L. Hilton; Justin D. Korinek; Lisa M. Gortari
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2279 - 2288
• a: 18.7206 ± 0.0003 Å
• b: 10.7971 ± 0.0002 Å
• c: 14.0675 ± 0.0002 Å
• α: 90°
• β: 131.441 ± 0.001°
• γ: 90°
• Cell volume: 2131.55 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• 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: 0.0529
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No