Information card for entry 4027307

Structure parameters

• Formula: C16 H4 F10 N4
• Calculated formula: C16 H4 F10 N4
• SMILES: c1(nc2c3c(ccc4nc(nc(cc2)c34)C(F)(F)C(F)(F)F)n1)C(F)(F)C(F)(F)F
• Title of publication: 1,3,6,8-Tetraazapyrenes: Synthesis, Solid-State Structures, and Properties as Redox-Active Materials
• Authors of publication: Sonja Geib; Susanne C. Martens; Ute Zschieschang; Florian Lombeck; Hubert Wadepohl; Hagen Klauk; Lutz H. Gade
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6107 - 6116
• a: 4.881 ± 0.002 Å
• b: 7.116 ± 0.004 Å
• c: 10.683 ± 0.005 Å
• α: 86.323 ± 0.012°
• β: 83.458 ± 0.009°
• γ: 88.653 ± 0.014°
• Cell volume: 367.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No