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Information card for entry 1558000
Preview
| Coordinates | 1558000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H11 N3 |
|---|---|
| Calculated formula | C17 H11 N3 |
| SMILES | n1(c2ccccc2c(c1)C)c1cccc(c1C#N)C#N |
| Title of publication | Crystal Structure of 3-(3-Methyl-1<i>H</i>-indole-1-yl)phthalonitrile |
| Authors of publication | AYARI, Sami; HIRABAYASHI, Kazunori; SHIMIZU, Toshio; JAMOUSSI, Bassem; SAGLAM, Mehmet F.; ATILLA, Devrim; SUGIURA, Ken-ichi |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2020 |
| Journal volume | 36 |
| Journal issue | 0 |
| Pages of publication | 11 - 13 |
| a | 23.232 ± 0.005 Å |
| b | 7.4413 ± 0.0014 Å |
| c | 15.361 ± 0.004 Å |
| α | 90° |
| β | 106.818 ± 0.005° |
| γ | 90° |
| Cell volume | 2542 ± 1 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.137 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.1586 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558000.cif |
| 258167 | 2020-10-06 | cif/ Updating files of 1558000 Original log message: Adding full bibliography for 1558000.cif. |
1558000.cif |
| 251744 | 2020-05-05 | cif/ Adding structures of 1558000 via cif-deposit CGI script. |
1558000.cif |
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Users of the data should acknowledge the original authors of the
structural data.