Information card for entry 4034140

Structure parameters

• Formula: C48 H20 Cl4
• Calculated formula: C48 H20 Cl4
• SMILES: c1(ccc2c(c1)c1c3c4c2c2ccc(cc2c2c4c4c(c5c2cccc5)c2c(ccc(c2)Cl)c2c5ccc(cc5c(c3c42)c2c1cccc2)Cl)Cl)Cl
• Title of publication: Polysubstituted Hexa-cata-hexabenzocoronenes: Syntheses, Characterization, and Their Potential as Semiconducting Materials in Transistor Applications.
• Authors of publication: Kumar, Sushil; Pola, Someshwar; Huang, Chih-Wei; Islam, Md Minarul; Venkateswarlu, Samala; Tao, Yu-Tai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 13
• Pages of publication: 8562 - 8570
• a: 4.0737 ± 0.0006 Å
• b: 14.151 ± 0.002 Å
• c: 14.771 ± 0.002 Å
• α: 66.388 ± 0.003°
• β: 86.076 ± 0.004°
• γ: 82.825 ± 0.004°
• Cell volume: 773.95 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No