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Information card for entry 1543091
Preview
| Coordinates | 1543091.cif |
|---|---|
| Structure factors | 1543091.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Benzoyl-2-(1<i>H</i>-indol-3-yl)-4-(naphthalen-2-yl)-1<i>H</i>-pyrrole-3-carbonitrile |
|---|---|
| Formula | C30 H19 N3 O |
| Calculated formula | C30 H19 N3 O |
| SMILES | [nH]1c(c2c3ccccc3[nH]c2)c(c(c2cc3c(cc2)cccc3)c1C(=O)c1ccccc1)C#N |
| Title of publication | 5-Benzoyl-2-(1<i>H</i>-indol-3-yl)-4-(naphthalen-2-yl)-1<i>H</i>-pyrrole-3-carbonitrile |
| Authors of publication | Vimala, G.; Raja, J. Kamal; Perumal, P. T.; SubbiahPandi, A. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160526 |
| a | 10.2688 ± 0.0004 Å |
| b | 10.5322 ± 0.0004 Å |
| c | 11.2934 ± 0.0004 Å |
| α | 111.72 ± 0.002° |
| β | 93.883 ± 0.002° |
| γ | 91.653 ± 0.003° |
| Cell volume | 1130.18 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0588 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.742 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182052 (current) | 2016-04-13 | cif/ hkl/ Adding structures of 1543091 via cif-deposit CGI script. |
1543091.cif 1543091.hkl |
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Users of the data should acknowledge the original authors of the
structural data.