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Information card for entry 4505387
Preview
| Coordinates | 4505387.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H12 N6 O4 Zn |
|---|---|
| Calculated formula | C8 H12 N6 O4 Zn |
| Title of publication | Influence of Noncovalent Interactions on Uracil Tautomer Selection: Coordination of Both N1 and N3 Uracilate to the Same Metal in the Solid State |
| Authors of publication | Escorihuela, Inmaculada; Falvello, Larry R.; Tomás, Milagros; Urriolabeitia, Esteban P. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2004 |
| Journal volume | 4 |
| Journal issue | 4 |
| Pages of publication | 655 |
| a | 9.3896 ± 0.0007 Å |
| b | 6.9093 ± 0.001 Å |
| c | 19.3766 ± 0.0016 Å |
| α | 90° |
| β | 90.951 ± 0.008° |
| γ | 90° |
| Cell volume | 1256.9 ± 0.2 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0684 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.1014 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505387.cif |
| 179588 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/53. |
4505387.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505387.cif |
| 51412 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505387 via cif-deposit CGI script. |
4505387.cif |
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Users of the data should acknowledge the original authors of the
structural data.