Information card for entry 4022593

Structure parameters

• Common name: Compound 14
• Chemical name: 2,11-di-tert-butyltriphenylene
• Formula: C26 H28
• Calculated formula: C26 H28
• SMILES: c1c(ccc2c3ccccc3c3ccc(cc3c12)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: 12.6177 ± 0.0003 Å
• b: 10.3795 ± 0.0003 Å
• c: 30.5808 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4005.03 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No