Information card for entry 7215732

Structure parameters

• Formula: C14 H10 F4 N2 O4
• Calculated formula: C14 H10 F4 N2 O4
• SMILES: Fc1c(F)c(c(F)c(F)c1C(=O)O)C(=O)O.n1c(c(ncc1)C)C
• Title of publication: Energetic multi-component molecular solids of tetrafluoroterephthalic acid with some aza compounds by strong hydrogen bonds and weak intermolecular interactions of C–H⋯F and C–H⋯O
• Authors of publication: Wang, Lei; Hu, Yanjing; Wang, Wenqiang; Liu, Faqian; Huang, Keke
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 4142
• a: 8.1577 ± 0.0006 Å
• b: 10.1407 ± 0.0008 Å
• c: 18.2913 ± 0.0014 Å
• α: 95.207 ± 0.001°
• β: 94.88 ± 0.001°
• γ: 98.663 ± 0.001°
• Cell volume: 1482.2 ± 0.2 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: 0.077
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No