Information card for entry 4022594

Structure parameters

• Common name: Compound 15
• Chemical name: 2,11-di-tert-butyltriphenylene-6,6'dimer
• Formula: C52 H54
• Calculated formula: C52 H54
• SMILES: c1c(ccc2c1c1ccc(cc1c1cc(ccc21)C(C)(C)C)C(C)(C)C)c1cc2c(cc1)c1ccc(cc1c1cc(ccc21)C(C)(C)C)C(C)(C)C
• 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: 46.614 ± 0.004 Å
• b: 19.4909 ± 0.0017 Å
• c: 8.7318 ± 0.0008 Å
• α: 90°
• β: 95.801 ± 0.002°
• γ: 90°
• Cell volume: 7892.6 ± 1.2 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: 0.1116
• Residual factor for significantly intense reflections: 0.1006
• Weighted residual factors for significantly intense reflections: 0.2843
• Weighted residual factors for all reflections included in the refinement: 0.2875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No