Information card for entry 7215734

Structure parameters

• Formula: C16 H16 F4 N10 O4
• Calculated formula: C16 H16 F4 N10 O4
• SMILES: c1(c(F)c(c(c(c1C(=O)[O-])F)F)C(=O)[O-])F.c1(C)nc(nc([nH+]1)N)N.c1(C)nc(nc([nH+]1)N)N
• 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: 4.886 ± 0.0012 Å
• b: 11.475 ± 0.003 Å
• c: 17.771 ± 0.004 Å
• α: 90°
• β: 90.01 ± 0.01°
• γ: 90°
• Cell volume: 996.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1446
• 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