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Information card for entry 1544285
Preview
| Coordinates | 1544285.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H10 N4 |
|---|---|
| Calculated formula | C14 H10 N4 |
| SMILES | n1(C)cnc2c1c1cccnc1c1ncccc21 |
| Title of publication | A metal-mediated base pair that discriminates between the canonical pyrimidine nucleobases. |
| Authors of publication | Jash, Biswarup; Scharf, Philipp; Sandmann, Nikolas; Fonseca Guerra, Célia; Megger, Dominik A.; Müller, Jens |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 1337 - 1343 |
| a | 9.3816 ± 0.0004 Å |
| b | 6.7781 ± 0.0003 Å |
| c | 16.9307 ± 0.0006 Å |
| α | 90° |
| β | 99.5145 ± 0.0011° |
| γ | 90° |
| Cell volume | 1061.8 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0617 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1287 |
| Weighted residual factors for all reflections included in the refinement | 0.1397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544285.cif |
| 196349 | 2017-05-06 | cif/ Updating files of 1544285 Original log message: Adding full bibliography for 1544285.cif. |
1544285.cif |
| 191506 | 2017-02-04 | cif/ Updating files of 1544285 Original log message: Adding full bibliography for 1544285.cif. |
1544285.cif |
| 187305 | 2016-10-13 | cif/ Adding structures of 1544285 via cif-deposit CGI script. |
1544285.cif |
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Users of the data should acknowledge the original authors of the
structural data.