Information card for entry 7209656

Structure parameters

• Formula: C11 H6 F4 N2 O4
• Calculated formula: C11 H6 F4 N2 O4
• SMILES: Fc1c(F)c(C(=O)[O-])c(F)c(F)c1C(=O)O.[nH]1cc[nH+]c1
• Title of publication: A cooperation molecular recognition study: syntheses and analysis of supramolecular assemblies of tetrafluoroterephthalic acid with some aza compounds
• Authors of publication: Wang, Lei; Zhao, Lei; Hu, Yanjing; Wang, Wenqiang; Chen, Ruixin; Yang, Yu
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 2835
• a: 9.7141 ± 0.0019 Å
• b: 7.23 ± 0.0014 Å
• c: 17.407 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1222.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No