Information card for entry 1502414

Structure parameters

• Formula: C51 H42 Cl2
• Calculated formula: C51 H42 Cl2
• 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: 35.134 ± 0.003 Å
• b: 9.7804 ± 0.001 Å
• c: 28.186 ± 0.003 Å
• α: 90°
• β: 124.979 ± 0.001°
• γ: 90°
• Cell volume: 7935.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.062
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No