Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7018185
Preview
| Coordinates | 7018185.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,6,7,12-Tetraazaperylene |
|---|---|
| Chemical name | 1,6,7,12-Tetraazaperylene |
| Formula | C18 H10 Cl6 N4 |
| Calculated formula | C18 H10 Cl6 N4 |
| SMILES | c1cc2ccnc3c4c5c(c(c23)n1)nccc5ccn4.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Mono- and dinuclear ruthenium(ii) 1,6,7,12-tetraazaperylene complexes. |
| Authors of publication | Brietzke, Thomas; Mickler, Wulfhard; Kelling, Alexandra; Holdt, Hans-Jürgen |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 9 |
| Pages of publication | 2788 - 2797 |
| a | 18.436 ± 0.004 Å |
| b | 5.6121 ± 0.0007 Å |
| c | 19.241 ± 0.004 Å |
| α | 90° |
| β | 97.222 ± 0.017° |
| γ | 90° |
| Cell volume | 1975 ± 0.6 Å3 |
| Cell temperature | 210 ± 2 K |
| Ambient diffraction temperature | 210 ± 2 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 | 0.0524 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7018185.cif |
| 179885 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/81. |
7018185.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7018185.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018185.cif |
| 37678 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7018185, 7018186, 7018187, 7018188 via cif-deposit CGI script. |
7018185.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.