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Information card for entry 1515296
Preview
| Coordinates | 1515296.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H10 N6 O9 Zn |
|---|---|
| Calculated formula | C9 H10 N6 O9 Zn |
| SMILES | [Zn]123(ON(=[O]1)=O)(ON(=[O]2)=O)([OH2])[n]1ccccc1c1[n]3nn(c1)CC(=O)O |
| Title of publication | Dual-function triazole-pyridine derivatives as inhibitors of metal-induced amyloid-β aggregation. |
| Authors of publication | Jones, Michael R.; Service, Erin L.; Thompson, John R.; Wang, Michael C. P.; Kimsey, Isaac J.; DeToma, Alaina S.; Ramamoorthy, Ayyalusamy; Lim, Mi Hee; Storr, Tim |
| Journal of publication | Metallomics : integrated biometal science |
| Year of publication | 2012 |
| Journal volume | 4 |
| Journal issue | 9 |
| Pages of publication | 910 - 920 |
| a | 7.1753 ± 0.0003 Å |
| b | 9.9395 ± 0.0004 Å |
| c | 11.0467 ± 0.0005 Å |
| α | 75.271 ± 0.003° |
| β | 74.091 ± 0.003° |
| γ | 80.029 ± 0.003° |
| Cell volume | 728.22 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0444 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for all reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.0316 |
| Weighted residual factors for all reflections included in the refinement | 0.0315 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1515296.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
1515296.cif |
| 111100 | 2014-04-20 | cif/ Adding structures of 1515295, 1515296 via cif-deposit CGI script. |
1515296.cif |
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Users of the data should acknowledge the original authors of the
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