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Information card for entry 4027306
Preview
| Coordinates | 4027306.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C14 H4 F6 N4 |
|---|---|
| Calculated formula | C14 H4 F6 N4 |
| SMILES | FC(F)(F)c1nc2ccc3nc(nc4c3c2c(n1)cc4)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 | 14.24403 ± 0.00016 Å |
| b | 9.39943 ± 0.00009 Å |
| c | 19.2102 ± 0.0002 Å |
| α | 90° |
| β | 108.48 ± 0.0012° |
| γ | 90° |
| Cell volume | 2439.35 ± 0.05 Å3 |
| Cell temperature | 99.94 ± 0.19 K |
| Ambient diffraction temperature | 99.94 ± 0.19 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4027306.cif |
| 178452 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73. |
4027306.cif |
| 81382 | 2013-04-15 | cif/ Adding structures of 4027306 via cif-deposit CGI script. |
4027306.cif |
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Users of the data should acknowledge the original authors of the
structural data.