Information card for entry 4035223

Structure parameters

• Formula: C46 H26
• Calculated formula: C46 H26
• SMILES: c12ccc3ccccc3c1c1ccc3ccccc3c1c1c2cc2c(c1)c1ccc3c(c1c1ccc4ccccc4c21)cccc3
• Title of publication: Nonlinear Polyfused Aromatics with Extended π-Conjugation from Phenanthrotriphenylene, Tetracene, and Pentacene: Syntheses, Crystal Packings, and Properties.
• Authors of publication: Kumar, Sushil; Huang, Ding-Chi; Venkateswarlu, Samala; Tao, Yu-Tai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11614 - 11622
• a: 13.718 ± 0.002 Å
• b: 28.993 ± 0.004 Å
• c: 7.3734 ± 0.0013 Å
• α: 90°
• β: 97.348 ± 0.005°
• γ: 90°
• Cell volume: 2908.5 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2365
• Residual factor for significantly intense reflections: 0.1638
• Weighted residual factors for significantly intense reflections: 0.475
• Weighted residual factors for all reflections included in the refinement: 0.5031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.666
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No