Information card for entry 4027308

Structure parameters

• Formula: C18 H4 F14 N4
• Calculated formula: C18 H4 F14 N4
• SMILES: c1cc2c3c4c(ccc3nc(C(C(C(F)(F)F)(F)F)(F)F)n2)nc(C(C(C(F)(F)F)(F)F)(F)F)nc14
• 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: 6.776 ± 0.003 Å
• b: 5.063 ± 0.002 Å
• c: 27.434 ± 0.013 Å
• α: 90°
• β: 96.026 ± 0.008°
• γ: 90°
• Cell volume: 936 ± 0.7 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: 0.1345
• Residual factor for significantly intense reflections: 0.1002
• Weighted residual factors for significantly intense reflections: 0.2536
• Weighted residual factors for all reflections included in the refinement: 0.2771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No