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Information card for entry 2243374
Preview
| Coordinates | 2243374.cif |
|---|---|
| Structure factors | 2243374.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Phenyl-1<i>H</i>-phenanthro[9,10-<i>d</i>]imidazol-3-ium benzoate |
|---|---|
| Formula | C28 H20 N2 O2 |
| Calculated formula | C28 H20 N2 O2 |
| SMILES | [O-]C(=O)c1ccccc1.[nH]1c2c3ccccc3c3ccccc3c2[nH+]c1c1ccccc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 2-phenyl-1<i>H</i>-phenanthro[9,10-<i>d</i>]imidazol-3-ium benzoate |
| Authors of publication | Ahmed, Ruby; Doğan, Onur Erman; Ali, Farman; Ahmad, Musheer; Ahmed, Adeeba; Dege, Necmi; Golenia, Irina A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| Pages of publication | 724 - 727 |
| a | 9.4693 ± 0.0004 Å |
| b | 8.7384 ± 0.0003 Å |
| c | 24.5049 ± 0.0009 Å |
| α | 90° |
| β | 91.792 ± 0.001° |
| γ | 90° |
| Cell volume | 2026.7 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.054 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251178 (current) | 2020-04-25 | cif/ hkl/ Adding structures of 2243374 via cif-deposit CGI script. |
2243374.cif 2243374.hkl |
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Users of the data should acknowledge the original authors of the
structural data.