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Information card for entry 2237952
Preview
| Coordinates | 2237952.cif |
|---|---|
| Structure factors | 2237952.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3,4-Bis[1-(prop-2-ynyl)-1<i>H</i>-indol-3-yl]-1<i>H</i>-pyrrole-2,5-dione |
|---|---|
| Formula | C26 H17 N3 O2 |
| Calculated formula | C26 H17 N3 O2 |
| SMILES | C#CCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)CC#C |
| Title of publication | 3,4-Bis[1-(prop-2-ynyl)-1<i>H</i>-indol-3-yl]-1<i>H</i>-pyrrole-2,5-dione |
| Authors of publication | Huang, Mu-Hua; Gao, Yong-Chen; Yang, Feng-Ling; Luo, Yun-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o924 - o925 |
| a | 8.8015 ± 0.0014 Å |
| b | 11.2619 ± 0.0014 Å |
| c | 11.838 ± 0.003 Å |
| α | 62.86 ± 0.017° |
| β | 73.625 ± 0.016° |
| γ | 79.593 ± 0.012° |
| Cell volume | 1000 ± 0.4 Å3 |
| Cell temperature | 102 ± 2 K |
| Ambient diffraction temperature | 102 ± 2 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 | 0.066 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2237952.cif 2237952.hkl |
| 181301 | 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 2/23/79. |
2237952.cif 2237952.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. |
2237952.cif 2237952.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237952.cif 2237952.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237952.cif 2237952.hkl |
| 86640 | 2013-07-11 | cif/ Adding structures of 2237952 via cif-deposit CGI script. |
2237952.cif |
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Users of the data should acknowledge the original authors of the
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