Information card for entry 7248570

Structure parameters

• Formula: C20 H14 N2 O6
• Calculated formula: C20 H14 N2 O6
• SMILES: O=C([O-])c1cc(O)c(cc1O)C(=O)O.n1cccc2ccc3ccc[nH+]c3c12
• Title of publication: Facile synthesis of a 2,5-dihydroxyterephthalic acid-based charge transfer cocrystal for photoelectric applications
• Authors of publication: Yin, Pei-Pei; Chen, Yu-E; Diao, Jia-Wei; Cheng, Yi-Yang; Yang, Xiao-Gang; Liu, Bao-Zhong; Ma, Lu-Fang
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 21
• Pages of publication: 2746 - 2750
• a: 9.0499 ± 0.0008 Å
• b: 9.5985 ± 0.001 Å
• c: 11.2088 ± 0.0011 Å
• α: 64.656 ± 0.01°
• β: 78.043 ± 0.008°
• γ: 66.903 ± 0.009°
• Cell volume: 808.51 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No