Information card for entry 1507523

Structure parameters

• Chemical name: 7,16-Diphenylfluorantheneo[8,9-k]fluoranthene
• Formula: C42 H24
• Calculated formula: C42 H24
• SMILES: c12c3cccc1cccc2c1c(c2cc4c5cccc6cccc(c4cc2c(c31)c1ccccc1)c56)c1ccccc1
• Title of publication: 8,9-Didehydrofluoranthenes as Building Blocks for the Synthesis of Extended Polycyclic Aromatic Hydrocarbons (PAHs)
• Authors of publication: Neudorff, Wolf Dietrich; Schulte, Niels; Lentz, Dieter; Schlüter, A. Dieter
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 20
• Pages of publication: 3115
• a: 15.01 ± 0.003 Å
• b: 9.2219 ± 0.0016 Å
• c: 20.202 ± 0.004 Å
• α: 90°
• β: 101.725 ± 0.004°
• γ: 90°
• Cell volume: 2738 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No