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Information card for entry 7226904
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| Coordinates | 7226904.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | ?DW-X-7-SEB 2-amino-5-(iodoethynyl)-pyrimidine |
|---|---|
| Formula | C6 H4 I N3 |
| Calculated formula | C6 H4 I N3 |
| SMILES | IC#Cc1cnc(N)nc1 |
| Title of publication | Ethynyl hydrogen bonds and iodoethynyl halogen bonds: a case of synthon mimicry |
| Authors of publication | Aakeröy, Christer B.; Welideniya, Dhanushi; Desper, John |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 1 |
| Pages of publication | 11 |
| a | 7.6148 ± 0.0009 Å |
| b | 7.8988 ± 0.0008 Å |
| c | 24.473 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1472 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 64 |
| Hermann-Mauguin space group symbol | C m c e |
| Hall space group symbol | -C 2ac 2 |
| Residual factor for all reflections | 0.1004 |
| Residual factor for significantly intense reflections | 0.0865 |
| Weighted residual factors for significantly intense reflections | 0.1898 |
| Weighted residual factors for all reflections included in the refinement | 0.1975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7226904.cif |
| 191574 | 2017-02-04 | cif/ Updating files of 7226904, 7226905, 7226906, 7226907, 7226908, 7226909 Original log message: Adding full bibliography for 7226904--7226909.cif. |
7226904.cif |
| 187577 | 2016-10-26 | cif/ Adding structures of 7226904, 7226905, 7226906, 7226907, 7226908, 7226909 via cif-deposit CGI script. |
7226904.cif |
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Users of the data should acknowledge the original authors of the
structural data.