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Information card for entry 1543739
Preview
| Coordinates | 1543739.cif |
|---|---|
| Structure factors | 1543739.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(5-Bromo-1<i>H</i>-indol-3-yl)-4-(4-bromophenyl)-5-(4-chlorobenzoyl)-1<i>H</i>-pyrrole-3-carbonitrile dimethyl sulfoxide monosolvate |
|---|---|
| Formula | C28 H20 Br2 Cl N3 O2 S |
| Calculated formula | C28 H20 Br2 Cl N3 O2 S |
| SMILES | c1cc(ccc1C(=O)c1c(c2ccc(cc2)Br)c(C#N)c(c2c[nH]c3c2cc(cc3)Br)[nH]1)Cl.CS(C)=O |
| Title of publication | 2-(5-Bromo-1<i>H</i>-indol-3-yl)-4-(4-bromophenyl)-5-(4-chlorobenzoyl)-1<i>H</i>-pyrrole-3-carbonitrile dimethyl sulfoxide monosolvate |
| Authors of publication | AaminaNaaz, Y.; Kamalraja, Jayabal; Vimala, G.; Perumal, Paramasivam T.; SubbiahPandi, A. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161197 |
| a | 12.4962 ± 0.0012 Å |
| b | 12.8055 ± 0.001 Å |
| c | 17.6834 ± 0.0017 Å |
| α | 90° |
| β | 92.82 ± 0.003° |
| γ | 90° |
| Cell volume | 2826.3 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1261 |
| Residual factor for significantly intense reflections | 0.0698 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543739.cif 1543739.hkl |
| 184680 | 2016-07-27 | cif/ hkl/ Adding structures of 1543739 via cif-deposit CGI script. |
1543739.cif 1543739.hkl |
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Users of the data should acknowledge the original authors of the
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