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Information card for entry 2238184
Preview
| Coordinates | 2238184.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 3-(Prop-2-yn-1-yloxy)phthalonitrile |
|---|---|
| Chemical name | 3-(Prop-2-yn-1-yloxy)benzene-1,2-dicarbonitrile |
| Formula | C11 H6 N2 O |
| Calculated formula | C11 H6 N2 O |
| SMILES | C#CCOc1cccc(c1C#N)C#N |
| Title of publication | 3-(Prop-2-yn-1-yloxy)phthalonitrile |
| Authors of publication | Jan, Chin Yee; Shamsudin, Norzianah Binti Haji; Tan, Ai Ling; Young, David J.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1074 |
| a | 4.014 ± 0.004 Å |
| b | 6.833 ± 0.007 Å |
| c | 33.85 ± 0.03 Å |
| α | 90° |
| β | 90.77 ± 0.02° |
| γ | 90° |
| Cell volume | 928.3 ± 1.6 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1003 |
| Residual factor for significantly intense reflections | 0.0858 |
| Weighted residual factors for significantly intense reflections | 0.2401 |
| Weighted residual factors for all reflections included in the refinement | 0.2502 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238184.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238184.cif |
| 87431 | 2013-08-27 | cif/ Adding structures of 2238184 via cif-deposit CGI script. |
2238184.cif |
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Users of the data should acknowledge the original authors of the
structural data.