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Information card for entry 4507245
Preview
| Coordinates | 4507245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C6 H7 N5 |
|---|---|
| Calculated formula | C6 H7 N5 |
| SMILES | Nc1ncnc2n(C)cnc12 |
| Title of publication | Hoogsteen–Watson–Crick 9-Methyladenine:1-Methylthymine Complex: Charge Density Study in the Context of Crystal Engineering and Nucleic Acid Base Pairing |
| Authors of publication | Jarzembska, Katarzyna N.; Goral, Anna M.; Gajda, Roman; Dominiak, Paulina M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 1 |
| Pages of publication | 239 |
| a | 7.4877 ± 0.0005 Å |
| b | 12.2678 ± 0.0006 Å |
| c | 7.6797 ± 0.0005 Å |
| α | 90° |
| β | 112.11 ± 0.007° |
| γ | 90° |
| Cell volume | 653.56 ± 0.08 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 3 |
| 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 | 0.0268 |
| Residual factor for significantly intense reflections | 0.0268 |
| Weighted residual factors for significantly intense reflections | 0.0275 |
| Weighted residual factors for all reflections included in the refinement | 0.0275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.262 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| 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. |
4507245.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4507245.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4507245.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507245.cif |
| 73865 | 2013-02-21 | cif/ Adding structures of 4507245 via cif-deposit CGI script. |
4507245.cif |
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Users of the data should acknowledge the original authors of the
structural data.