Information card for entry 4028378

Structure parameters

• Formula: C82 H93
• Calculated formula: C82 H93
• SMILES: C1(c2cc3c4cc5c6ccccc6c6ccccc6c5cc4C(c3cc2c2cc3C(c4cc5c6ccccc6c6ccccc6c5cc4c3cc12)(C)C)(C)C)(CCCCCCCCCCCC)CCCCCCCCCCCC.CCCCCC
• Title of publication: Synthesis of Triphenylene Derivatives by Rhodium-Catalyzed [2 + 2 + 2] Cycloaddition: Application to the Synthesis of Highly Fluorescent Triphenylene-Based Long Ladder Molecules
• Authors of publication: Koichi Murayama; Yayoi Sawada; Keiichi Noguchi; Ken Tanaka
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6202 - 6210
• a: 29.1077 ± 0.0005 Å
• b: 14.1829 ± 0.0003 Å
• c: 31.4298 ± 0.0006 Å
• α: 90°
• β: 92.468 ± 0.001°
• γ: 90°
• Cell volume: 12963.2 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0968
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2445
• Weighted residual factors for all reflections included in the refinement: 0.2726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No