Information card for entry 4035227

Structure parameters

• Formula: C46 H24
• Calculated formula: C46 H24
• SMILES: c12c3c4ccccc4ccc3c3ccc4ccccc4c3c1cc1c(c2)c2ccc3c4c2c2c5c(c4ccc3)cccc5ccc12
• 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: 3.8591 ± 0.0009 Å
• b: 15.09 ± 0.004 Å
• c: 24.31 ± 0.007 Å
• α: 72.301 ± 0.009°
• β: 89.25 ± 0.009°
• γ: 84.739 ± 0.007°
• Cell volume: 1342.8 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1012
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No