Information card for entry 4036064

Structure parameters

• Formula: C32 H18
• Calculated formula: C32 H18
• SMILES: C1(=Cc2c3c(cc4cccc1c24)cccc3)C1=Cc2c3c(cc4cccc1c24)cccc3
• Title of publication: 1,1'-Biaceanthrylene and 2,2'-Biaceanthrylene: Models for Linking Larger Polycyclic Aromatic Hydrocarbons via Five-Membered Rings.
• Authors of publication: Du, Yachu; Wang, Lichang; Plunkett, Kyle N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 10.389 ± 0.0003 Å
• b: 18.7746 ± 0.0006 Å
• c: 10.6297 ± 0.0003 Å
• α: 90°
• β: 113.397 ± 0.001°
• γ: 90°
• Cell volume: 1902.84 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No