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Information card for entry 1543131
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| Coordinates | 1543131.cif |
|---|---|
| Structure factors | 1543131.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Benzoyl-2-(5-bromo-1<i>H</i>-indol-3-yl)-4-(4-nitrophenyl)-1<i>H</i>-pyrrole-3-carbonitrile dimethyl sulfoxide monosolvate |
|---|---|
| Formula | C28 H21 Br N4 O4 S |
| Calculated formula | C28 H21 Br N4 O4 S |
| SMILES | Brc1ccc2[nH]cc(c3[nH]c(C(=O)c4ccccc4)c(c4ccc(N(=O)=O)cc4)c3C#N)c2c1.S(=O)(C)C |
| Title of publication | 5-Benzoyl-2-(5-bromo-1<i>H</i>-indol-3-yl)-4-(4-nitrophenyl)-1<i>H</i>-pyrrole-3-carbonitrile dimethyl sulfoxide monosolvate |
| Authors of publication | AaminaNaaz, Y.; Kamalraja, Jayabal; Perumal, Paramasivam T.; SubbiahPandi, A. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160597 |
| a | 10.1721 ± 0.0003 Å |
| b | 11.2475 ± 0.0003 Å |
| c | 12.0154 ± 0.0004 Å |
| α | 79.638 ± 0.002° |
| β | 82.454 ± 0.002° |
| γ | 82.371 ± 0.002° |
| Cell volume | 1332.14 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.089 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1534 |
| Weighted residual factors for all reflections included in the refinement | 0.1861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182164 (current) | 2016-04-16 | cif/ hkl/ Adding structures of 1543131 via cif-deposit CGI script. |
1543131.cif 1543131.hkl |
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Users of the data should acknowledge the original authors of the
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