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Information card for entry 4511264
Preview
| Coordinates | 4511264.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C5 H6 N6 |
|---|---|
| Calculated formula | C5 H6 N6 |
| SMILES | n1c(N)c2nc[nH]c2nc1N |
| Title of publication | Solvent Dependent Structures of Hydrogen-Bonded Organic Frameworks of 2,6-Diaminopurine |
| Authors of publication | Li, Peng; Alduhaish, Osamah; Arman, Hadi D.; Wang, Hailong; Alfooty, Khalid; Chen, Banglin |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 3634 |
| a | 18.711 ± 0.003 Å |
| b | 18.711 ± 0.003 Å |
| c | 10.843 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3287.6 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0997 |
| Residual factor for significantly intense reflections | 0.0927 |
| Weighted residual factors for significantly intense reflections | 0.2186 |
| Weighted residual factors for all reflections included in the refinement | 0.2337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511264.cif |
| 179659 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/12. |
4511264.cif |
| 119044 | 2014-07-05 | cif/ Updating files of 4511263, 4511264, 4511265 Original log message: Adding full bibliography for 4511263--4511265.cif. |
4511264.cif |
| 115951 | 2014-06-06 | cif/ Adding structures of 4511264 via cif-deposit CGI script. |
4511264.cif |
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Users of the data should acknowledge the original authors of the
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