Information card for entry 4027313

Structure parameters

• Formula: C38 H16 Br4 F10 N4
• Calculated formula: C38 H16 Br4 F10 N4
• SMILES: c12c(Br)c(c3c4c1c(c(Br)c(c4nc(n3)c1c(F)c(F)c(F)c(F)c1F)Br)nc(n2)c1c(F)c(F)c(F)c(c1F)F)Br.c1(ccccc1)C.c1(ccccc1)C
• 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: 10.572 ± 0.002 Å
• b: 12.965 ± 0.004 Å
• c: 12.987 ± 0.003 Å
• α: 90°
• β: 107.308 ± 0.006°
• γ: 90°
• Cell volume: 1699.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No