Information card for entry 4027312

Structure parameters

• Formula: C16 H2 Br2 F10 N4
• Calculated formula: C16 H2 Br2 F10 N4
• SMILES: Brc1c2c3c(cc(Br)c4c3c(c1)nc(n4)C(F)(F)C(F)(F)F)nc(n2)C(C(F)(F)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: 4.959 ± 0.002 Å
• b: 8.559 ± 0.004 Å
• c: 10.259 ± 0.005 Å
• α: 90.869 ± 0.011°
• β: 94.021 ± 0.007°
• γ: 102.739 ± 0.015°
• Cell volume: 423.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0335
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No