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Information card for entry 1545118
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| Coordinates | 1545118.cif |
|---|---|
| Structure factors | 1545118.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(5-Bromothiophen-2-yl)-1-phenyl-1<i>H</i>-phenanthro[9,10-<i>d</i>]imidazole |
|---|---|
| Formula | C25 H15 Br N2 S |
| Calculated formula | C25 H15 Br N2 S |
| SMILES | c1cc(n2c(nc3c2c2c(c4c3cccc4)cccc2)c2sc(Br)cc2)ccc1 |
| Title of publication | 2-(5-Bromothiophen-2-yl)-1-phenyl-1<i>H</i>-phenanthro[9,10-<i>d</i>]imidazole |
| Authors of publication | Kavitha, T.; Mayakrishnan, Sivakalai; Perumal, T. Paramasivam; Suvasini, Chandramouleeswaran; Lakshmi, Srinivasakannan |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | x170089 |
| a | 9.2966 ± 0.0004 Å |
| b | 23.0723 ± 0.0011 Å |
| c | 9.8089 ± 0.0004 Å |
| α | 90° |
| β | 109.663 ± 0.001° |
| γ | 90° |
| Cell volume | 1981.26 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0528 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0841 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190803 (current) | 2017-01-21 | cif/ hkl/ Adding structures of 1545118 via cif-deposit CGI script. |
1545118.cif 1545118.hkl |
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Users of the data should acknowledge the original authors of the
structural data.