Information card for entry 7209649

Structure parameters

• Formula: C18 H12 F4 N2 O6
• Calculated formula: C18 H12 F4 N2 O6
• SMILES: c1c(O)c[nH+]cc1.c1(F)c(c(c(c(c1C(=O)[O-])F)F)C(=O)[O-])F.c1ccc(c[nH+]1)O
• 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: 5.2649 ± 0.0011 Å
• b: 8.6837 ± 0.0017 Å
• c: 10.192 ± 0.002 Å
• α: 105.83 ± 0.03°
• β: 96.18 ± 0.03°
• γ: 101.4 ± 0.03°
• Cell volume: 432.95 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No