Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4027310
Preview
| Coordinates | 4027310.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H10 F10 N4 O |
|---|---|
| Calculated formula | C24 H4 F10 N4 |
| SMILES | c12nc(nc3ccc4nc(nc(cc2)c4c13)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| 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 | 21.2334 ± 0.0007 Å |
| b | 12.6047 ± 0.0003 Å |
| c | 8.5605 ± 0.0002 Å |
| α | 90° |
| β | 92.62 ± 0.003° |
| γ | 90° |
| Cell volume | 2288.74 ± 0.11 Å3 |
| Cell temperature | 99.9 ± 0.3 K |
| Ambient diffraction temperature | 99.9 ± 0.3 K |
| Number of distinct elements | 5 |
| 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 | 0.0324 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0829 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4027310.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. |
4027310.cif |
| 81386 | 2013-04-15 | cif/ Adding structures of 4027310 via cif-deposit CGI script. |
4027310.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.