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Information card for entry 2203184
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| Coordinates | 2203184.cif |
|---|---|
| Structure factors | 2203184.hkl |
| Original IUCr paper | HTML |
| Formula | C28 H28 N2 O2 |
|---|---|
| Calculated formula | C28 H28 N2 O2 |
| SMILES | c1(c(cc(c(c1)Oc1cc(ccc1C(C)C)C)Oc1cc(ccc1C(C)C)C)C#N)C#N |
| Title of publication | C—H···π interactions in 4,5-bis(2-isopropyl-5-methylphenoxy)phthalonitrile |
| Authors of publication | Atalay, Şehriman; Çoruh, Ufuk; Akdemir, Nesuhi; Aǧar, Erbil |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 2 |
| Pages of publication | o303 - o305 |
| a | 9.268 ± 0.009 Å |
| b | 10.15 ± 0.01 Å |
| c | 13.115 ± 0.013 Å |
| α | 93.919 ± 0.008° |
| β | 101.078 ± 0.008° |
| γ | 95.278 ± 0.008° |
| Cell volume | 1201 ± 2 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 | 0.097 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.872 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.