Information card for entry 4027314

Structure parameters

• Formula: C14 Cl4 F6 N4
• Calculated formula: C14 Cl4 F6 N4
• SMILES: Clc1c2c3c(c(c(c4c3c(c1Cl)nc(n4)C(F)(F)F)Cl)Cl)nc(n2)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: 5.101 ± 0.003 Å
• b: 7.908 ± 0.004 Å
• c: 9.882 ± 0.005 Å
• α: 80.425 ± 0.011°
• β: 82.339 ± 0.007°
• γ: 76.7 ± 0.013°
• Cell volume: 380.7 ± 0.4 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: 0.0577
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No