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Information card for entry 7053566
Preview
| Coordinates | 7053566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H18 N3 O9 P3 |
|---|---|
| Calculated formula | C9 H18 N3 O9 P3 |
| Title of publication | C3 symmetric tris(phosphonate)-1,3,5-triazine ligand: homopolymetallic complexes and its radical anion |
| Authors of publication | Maxim, Catalin; Matni, Adil; Geoffroy, Michel; Andruh, Marius; Hearns, Nigel G. R.; Clérac, Rodolphe; Avarvari, Narcis |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2010 |
| Journal volume | 34 |
| Journal issue | 10 |
| Pages of publication | 2319 |
| a | 10.6958 ± 0.0008 Å |
| b | 11.0822 ± 0.0006 Å |
| c | 15.5505 ± 0.0014 Å |
| α | 90° |
| β | 107.187 ± 0.007° |
| γ | 90° |
| Cell volume | 1760.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.088 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053566.cif |
| 180089 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/35. |
7053566.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 {}' |
7053566.cif |
| 93721 | 2014-01-13 | cif/ Adding structures of 7053566, 7053567, 7053568, 7053569 via cif-deposit CGI script. |
7053566.cif |
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Users of the data should acknowledge the original authors of the
structural data.