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Information card for entry 1549125
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| Coordinates | 1549125.cif |
|---|---|
| Structure factors | 1549125.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-[Phenyl(pyridin-4-yl)amino]penta-2,4-diyn-1-ol |
|---|---|
| Formula | C16 H12 N2 O |
| Calculated formula | C16 H12 N2 O |
| SMILES | OCC#CC#CN(c1ccncc1)c1ccccc1 |
| Title of publication | 5-[Phenyl(pyridin-4-yl)amino]penta-2,4-diyn-1-ol |
| Authors of publication | Umezono, Satoru; Okuno, Tsunehisa |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 3 |
| Pages of publication | x180454 |
| a | 4.0205 ± 0.0011 Å |
| b | 11.316 ± 0.003 Å |
| c | 13.781 ± 0.004 Å |
| α | 85.067 ± 0.009° |
| β | 88.517 ± 0.009° |
| γ | 84.335 ± 0.006° |
| Cell volume | 621.5 ± 0.3 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207096 (current) | 2018-03-24 | cif/ hkl/ Adding structures of 1549125 via cif-deposit CGI script. |
1549125.cif 1549125.hkl |
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Users of the data should acknowledge the original authors of the
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