Information card for entry 7245416

Structure parameters

• Chemical name: triphenylene-TFBQ
• Formula: C24 H12 F4 O2
• Calculated formula: C24 H12 F4 O2
• Title of publication: The competitive role of C–H⋯X (X = F, O) and π–π interactions in contributing to the degree of charge transfer in organic cocrystals: a case study of heteroatom-free donors with p-fluoranil (FA)
• Authors of publication: Gao, Jiaoyang; Guo, Jinjia; Chen, Yi; Deng, Shunlan; Lu, Qidong; Ren, Yuxin; Wang, Xiaoming; Fan, Haibo; Teng, Feng; He, Xuexia; Jiang, Hui; Hu, Peng
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 6.9263 ± 0.0002 Å
• b: 14.175 ± 0.0004 Å
• c: 17.3722 ± 0.0007 Å
• α: 90°
• β: 96.986 ± 0.003°
• γ: 90°
• Cell volume: 1692.95 ± 0.1 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0941
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2312
• Weighted residual factors for all reflections included in the refinement: 0.2341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No