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Information card for entry 4116530
Preview
| Coordinates | 4116530.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H28 N2 O2 |
|---|---|
| Calculated formula | C38 H28 N2 O2 |
| SMILES | O=N(=O)c1ccc2c(c1)C#CC#Cc1cc(N(CCCC)CCCC)ccc1C#CC#Cc1ccccc1C#CC#C2 |
| Title of publication | Stepwise Assembly of Site Specifically Functionalized Dehydrobenzo[18]annulenes |
| Authors of publication | Joshua J. Pak; Timothy J. R. Weakley; Michael M. Haley |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1999 |
| Journal volume | 121 |
| Pages of publication | 8182 - 8192 |
| a | 9.7761 ± 0.001 Å |
| b | 31.232 ± 0.004 Å |
| c | 10.954 ± 0.003 Å |
| α | 90° |
| β | 114.464 ± 0.014° |
| γ | 90° |
| Cell volume | 3044.3 ± 1 Å3 |
| Cell temperature | 294 K |
| Ambient diffraction temperature | 294 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.079 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for all reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.045 |
| Goodness-of-fit parameter for all reflections | 1.26 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.27 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.