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Information card for entry 2239090
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| Coordinates | 2239090.cif |
|---|---|
| Structure factors | 2239090.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,6-Dichloro-9-(prop-2-yn-1-yl)-9<i>H</i>-carbazole |
|---|---|
| Formula | C15 H9 Cl2 N |
| Calculated formula | C15 H9 Cl2 N |
| SMILES | C#CCn1c2ccc(cc2c2c1ccc(c2)Cl)Cl |
| Title of publication | 3,6-Dichloro-9-(prop-2-yn-1-yl)-9<i>H</i>-carbazole |
| Authors of publication | Mague, Joel T.; Akkurt, Mehmet; Mohamed, Shaaban K.; Mohamed, Asmaa H.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o27 |
| a | 3.9825 ± 0.0001 Å |
| b | 11.1705 ± 0.0004 Å |
| c | 27.4417 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1220.79 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0276 |
| Residual factor for significantly intense reflections | 0.0264 |
| Weighted residual factors for significantly intense reflections | 0.0674 |
| Weighted residual factors for all reflections included in the refinement | 0.0684 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2239090.cif 2239090.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239090.cif 2239090.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239090.cif 2239090.hkl |
| 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. |
2239090.cif 2239090.hkl |
| 104979 | 2014-03-11 | cif/ hkl/ Adding structures of 2239090 via cif-deposit CGI script. |
2239090.cif 2239090.hkl |
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Users of the data should acknowledge the original authors of the
structural data.