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Information card for entry 4027314
Preview
| Coordinates | 4027314.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 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 | 0.0577 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027314.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. |
4027314.cif |
| 81390 | 2013-04-15 | cif/ Adding structures of 4027314 via cif-deposit CGI script. |
4027314.cif |
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Users of the data should acknowledge the original authors of the
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