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Information card for entry 7226909
Preview
| Coordinates | 7226909.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | DW-Y-4 2-amino-5-ethynylpyrimidine, (1,2-bis(4-pyridyl)ethylene)2 |
|---|---|
| Formula | C24 H20 N8 |
| Calculated formula | C24 H20 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 | 5.9068 ± 0.0006 Å |
| b | 11.5286 ± 0.0012 Å |
| c | 15.8169 ± 0.0016 Å |
| α | 104.471 ± 0.004° |
| β | 93.042 ± 0.005° |
| γ | 95.934 ± 0.004° |
| Cell volume | 1033.84 ± 0.18 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 | 0.0879 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1611 |
| Weighted residual factors for all reflections included in the refinement | 0.1814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| 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. |
7226909.cif |
| 187577 | 2016-10-26 | cif/ Adding structures of 7226904, 7226905, 7226906, 7226907, 7226908, 7226909 via cif-deposit CGI script. |
7226909.cif |
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Users of the data should acknowledge the original authors of the
structural data.