Information card for entry 1502415

Structure parameters

• Formula: C50 H36
• Calculated formula: C50 H36
• SMILES: c1(cc2c3c4ccccc4c4c5c3c3c6c(cc(cc6c6c7ccccc7c7cccc8c(c2c3c6c78)c1)C(C)(C)C)c5ccc4)C(C)(C)C
• Title of publication: Synthesis of large polycyclic aromatic hydrocarbons from bis(biaryl)acetylenes: large planar PAHs with low π-sextets.
• Authors of publication: Chen, Tse-An; Liu, Rai-Shung
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4644 - 4647
• a: 5.9165 ± 0.0011 Å
• b: 15.54 ± 0.003 Å
• c: 17.695 ± 0.003 Å
• α: 102.054 ± 0.004°
• β: 92.986 ± 0.004°
• γ: 97.261 ± 0.004°
• Cell volume: 1573.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2018
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.2278
• Weighted residual factors for all reflections included in the refinement: 0.2755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No