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Information card for entry 2205198
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| Coordinates | 2205198.cif |
|---|---|
| Structure factors | 2205198.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(2-Benzoylphenoxy)phthalonitrile |
|---|---|
| Formula | C21 H12 N2 O2 |
| Calculated formula | C21 H12 N2 O2 |
| SMILES | O(c1cc(c(C#N)cc1)C#N)c1c(C(=O)c2ccccc2)cccc1 |
| Title of publication | 4-(2-Benzoylphenoxy)phthalonitrile |
| Authors of publication | Akbal, Tufan; Akdemir, Nesuhi; Ağar, Erbil; Kantar, Cihan; Erdönmez, Ahmet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 3 |
| Pages of publication | o683 - o684 |
| a | 8.6894 ± 0.0007 Å |
| b | 24.3903 ± 0.0015 Å |
| c | 7.8153 ± 0.0006 Å |
| α | 90° |
| β | 100.46 ± 0.006° |
| γ | 90° |
| Cell volume | 1628.8 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0425 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0827 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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