Information card for entry 7251853

Structure parameters

• Chemical name: ((1,8-bis(4-(tert-butyl)phenyl)phenanthrene-2,7-diyl)bis(4,1-phenylene))bis(methylsulfane) compound with toluene (1:1)
• Formula: C55 H54 S2
• Calculated formula: C55 H54 S2
• Title of publication: Ladderization of polycyclic aromatic hydrocarbons enhances electrical conductivity through additional coherent channels
• Authors of publication: Wang, Qing; Huang, Na; zhang, Ruiying; Chen, Li-Chuan; Yan, Jian-Feng; Chen, Zhong-Ning; Li, Yuanming; Zhang, Qian-Chong
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2026
• a: 8.5382 ± 0.0001 Å
• b: 22.3478 ± 0.0003 Å
• c: 22.2413 ± 0.0003 Å
• α: 90°
• β: 90.87 ± 0.001°
• γ: 90°
• Cell volume: 4243.37 ± 0.09 ų
• Cell temperature: 100.4 ± 0.9 K
• Ambient diffraction temperature: 100.4 ± 0.9 K
• Number of distinct elements: 3
• 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: 0.0488
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No