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Information card for entry 7226907
Preview
| Coordinates | 7226907.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | DW-Y-8 (2-amino-5-ethynylpyrimidine)2, 2,3,5,6-Me4-pyrazine |
|---|---|
| Formula | C20 H22 N8 |
| Calculated formula | C20 H22 N8 |
| 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 | 5.7849 ± 0.0018 Å |
| b | 6.0656 ± 0.0018 Å |
| c | 14.756 ± 0.005 Å |
| α | 79.742 ± 0.008° |
| β | 88.831 ± 0.008° |
| γ | 80.342 ± 0.007° |
| Cell volume | 502.3 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1365 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191574 (current) | 2017-02-04 | cif/ Updating files of 7226904, 7226905, 7226906, 7226907, 7226908, 7226909 Original log message: Adding full bibliography for 7226904--7226909.cif. |
7226907.cif |
| 187577 | 2016-10-26 | cif/ Adding structures of 7226904, 7226905, 7226906, 7226907, 7226908, 7226909 via cif-deposit CGI script. |
7226907.cif |
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Users of the data should acknowledge the original authors of the
structural data.