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Information card for entry 2241002
Preview
| Coordinates | 2241002.cif |
|---|---|
| Structure factors | 2241002.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H21 N7 O7 Zn |
|---|---|
| Calculated formula | C20 H21 N7 O7 Zn |
| SMILES | [Zn]123(OC(=O)c4[n]1c1c(nc4C)nc(nc1O2)N)([OH2])[n]1cccc2c1c1[n]3cccc1cc2.O.O.O |
| Title of publication | Crystal structure of (2-amino-7-methyl-4-oxidopteridine-6-carboxylato-κ^3^<i>O</i>^4^,<i>N</i>^5^,<i>O</i>^6^)aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc trihydrate |
| Authors of publication | Baisya, Siddhartha S.; Ghosh, Baidyanath; Roy, Parag S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | m162 - m163 |
| a | 8.4819 ± 0.0007 Å |
| b | 9.9573 ± 0.0009 Å |
| c | 13.7257 ± 0.0012 Å |
| α | 97.667 ± 0.001° |
| β | 95.243 ± 0.001° |
| γ | 110.716 ± 0.001° |
| Cell volume | 1062.51 ± 0.16 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.0421 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for all reflections | 0.0894 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections included in the refinement | 0.0894 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9418 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241002.cif 2241002.hkl |
| 181911 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241002.cif 2241002.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241002.cif 2241002.hkl |
| 153389 | 2015-08-13 | cif/ hkl/ Adding structures of 2241002 via cif-deposit CGI script. |
2241002.cif 2241002.hkl |
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Users of the data should acknowledge the original authors of the
structural data.