Information card for entry 7215740

Structure parameters

• Formula: C32 H22 F8 N4 O8
• Calculated formula: C32 H20 F8 N4 O8
• SMILES: c1(F)c(C(=O)O)c(c(c(C(=O)[O-])c1F)F)F.c1(C(=O)O)c(F)c(c(C(=O)[O-])c(c1F)F)F.c1[n+](c([nH]c1)C)Cc1ccc(C[n+]2cc[nH]c2C)cc1
• 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: 7.1153 ± 0.0005 Å
• b: 8.4148 ± 0.0006 Å
• c: 14.4196 ± 0.0013 Å
• α: 99.895 ± 0.001°
• β: 97.073 ± 0.002°
• γ: 111.878 ± 0.001°
• Cell volume: 772.54 ± 0.1 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: 0.0644
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No