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Information card for entry 2238201
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| Coordinates | 2238201.cif |
|---|---|
| Structure factors | 2238201.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Methyl-5-(4-nitrobenzylidene)-2-oxo-2,5-dihydro-1<i>H</i>-pyrrole-3-carbonitrile |
|---|---|
| Formula | C13 H9 N3 O3 |
| Calculated formula | C13 H9 N3 O3 |
| SMILES | O=C1N/C(C(=C1C#N)C)=C\c1ccc(N(=O)=O)cc1 |
| Title of publication | 4-Methyl-5-(4-nitrobenzylidene)-2-oxo-2,5-dihydro-1<i>H</i>-pyrrole-3-carbonitrile |
| Authors of publication | Gainsford, Graeme J.; Bhuiyan, M. Delower. H.; Kay, Andrew J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1158 |
| a | 3.7456 ± 0.0002 Å |
| b | 14.9193 ± 0.0009 Å |
| c | 21.6077 ± 0.0017 Å |
| α | 90° |
| β | 92.273 ± 0.007° |
| γ | 90° |
| Cell volume | 1206.53 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0608 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.131 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (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 2/23/82. |
2238201.cif 2238201.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. |
2238201.cif 2238201.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. |
2238201.cif 2238201.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238201.cif 2238201.hkl |
| 87448 | 2013-08-27 | cif/ Adding structures of 2238201 via cif-deposit CGI script. |
2238201.cif |
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