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Information card for entry 2237896
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| Coordinates | 2237896.cif |
|---|---|
| Structure factors | 2237896.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-Bis(prop-2-yn-1-yl)-1<i>H</i>-anthra[1,2-<i>d</i>]imidazole-2,6,11(3<i>H</i>)-trione |
|---|---|
| Formula | C21 H12 N2 O3 |
| Calculated formula | C21 H12 N2 O3 |
| SMILES | C#CCN1c2c3C(=O)c4ccccc4C(=O)c3ccc2N(C1=O)CC#C |
| Title of publication | 1,3-Bis(prop-2-yn-1-yl)-1<i>H</i>-anthra[1,2-<i>d</i>]imidazole-2,6,11(3<i>H</i>)-trione |
| Authors of publication | Afrakssou, Zahra; Haoudi, Amal; Capet, Frédéric; Mazzah, Ahmed; Rolando, Christian; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o944 |
| a | 16.6972 ± 0.0005 Å |
| b | 4.5602 ± 0.0001 Å |
| c | 21.25 ± 0.0005 Å |
| α | 90° |
| β | 96.352 ± 0.002° |
| γ | 90° |
| Cell volume | 1608.1 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.066 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1125 |
| Weighted residual factors for all reflections included in the refinement | 0.1289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181300 (current) | 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 2/23/78. |
2237896.cif 2237896.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. |
2237896.cif 2237896.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. |
2237896.cif 2237896.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237896.cif 2237896.hkl |
| 86577 | 2013-07-11 | cif/ Adding structures of 2237896 via cif-deposit CGI script. |
2237896.cif |
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