Information card for entry 7245414

Structure parameters

• Chemical name: chrysene-TFBQ
• Formula: C12 H6 F2 O
• Calculated formula: C12 H6 F2 O
• 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: 6.6151 ± 0.0001 Å
• b: 6.9308 ± 0.0001 Å
• c: 18.4853 ± 0.0002 Å
• α: 90°
• β: 93.482 ± 0.001°
• γ: 90°
• Cell volume: 845.95 ± 0.02 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 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: 0.0318
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No