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Information card for entry 7212177
Preview
| Coordinates | 7212177.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 7-benzyl-6-iodopurine |
|---|---|
| Formula | C12 H9 I N4 |
| Calculated formula | C12 H9 I N4 |
| SMILES | Ic1ncnc2c1n(cn2)Cc1ccccc1 |
| Title of publication | Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects. |
| Authors of publication | Standara, Stanislav; Malináková, Katerina; Marek, Radek; Marek, Jaromír; Hocek, Michal; Vaara, Juha; Straka, Michal |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 19 |
| Pages of publication | 5126 - 5139 |
| a | 15.2864 ± 0.0012 Å |
| b | 4.9202 ± 0.0003 Å |
| c | 16.7267 ± 0.0014 Å |
| α | 90° |
| β | 114.466 ± 0.01° |
| γ | 90° |
| Cell volume | 1145.09 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0245 |
| Residual factor for significantly intense reflections | 0.0213 |
| Weighted residual factors for significantly intense reflections | 0.0532 |
| Weighted residual factors for all reflections included in the refinement | 0.0547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212177.cif |
| 180452 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/21. |
7212177.cif |
| 92681 | 2014-01-12 | cif/ Adding structures of 7212175, 7212176, 7212177 via cif-deposit CGI script. |
7212177.cif |
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Users of the data should acknowledge the original authors of the
structural data.