Information card for entry 4027309

Structure parameters

• Formula: C18 H4 F14 N4
• Calculated formula: C18 H4 F14 N4
• SMILES: c1cc2c3c(nc(C(C(F)(F)C(F)(F)F)(F)F)n2)ccc2c3c1nc(C(C(C(F)(F)F)(F)F)(F)F)n2
• 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: 5.469 ± 0.004 Å
• b: 8.662 ± 0.006 Å
• c: 19.04 ± 0.014 Å
• α: 90°
• β: 91.63 ± 0.019°
• γ: 90°
• Cell volume: 901.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0889
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No