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Information card for entry 4303482
Preview
| Coordinates | 4303482.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H11 Cl N6 |
|---|---|
| Calculated formula | C8 H11 Cl N6 |
| SMILES | ClCCCn1c2nc(nc(N)c2nc1)N |
| Title of publication | Probing Metal-Ion Purine Interactions at DNA Minor-Groove Sites |
| Authors of publication | Miguel A. Galindo; David Amantia; Alberto Martinez Martinez; William Clegg; Ross W. Harrington; Virtudes Moreno Martinez; Andrew Houlton |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 10295 - 10303 |
| a | 7.534 ± 0.004 Å |
| b | 9.79 ± 0.003 Å |
| c | 15.234 ± 0.005 Å |
| α | 98.88 ± 0.03° |
| β | 92.07 ± 0.03° |
| γ | 111.42 ± 0.04° |
| Cell volume | 1028.2 ± 0.8 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0704 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.6928 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4303482.cif |
| 179072 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/34. |
4303482.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4303482.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4303482.cif |
| 1125 | 2010-04-25 | cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition. |
4303482.cif |
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Users of the data should acknowledge the original authors of the
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