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Information card for entry 4027304
Preview
Coordinates | 4027304.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H4 F6 N4 |
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Calculated formula | C14 H4 F6 N4 |
SMILES | c12c3c(nc(n1)C(F)(F)F)ccc1c3c(cc2)nc(n1)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 | 4.693 ± 0.002 Å |
b | 8.435 ± 0.004 Å |
c | 8.485 ± 0.004 Å |
α | 103.867 ± 0.008° |
β | 102.721 ± 0.017° |
γ | 99.713 ± 0.007° |
Cell volume | 309.3 ± 0.2 Å3 |
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 | 0.0628 |
Residual factor for significantly intense reflections | 0.042 |
Weighted residual factors for significantly intense reflections | 0.1068 |
Weighted residual factors for all reflections included in the refinement | 0.1191 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4027304.html
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Users of the data should acknowledge the original authors of the
structural data.