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Information card for entry 2008076
Preview
| Coordinates | 2008076.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2,4,6-Triethyl-1,3,5-benzenetriacetonitrile |
|---|---|
| Formula | C18 H21 N3 |
| Calculated formula | C18 H21 N3 |
| SMILES | N#CCc1c(c(c(c(c1CC)CC#N)CC)CC#N)CC |
| Title of publication | 1,3,5-Tris(cyanomethyl)-2,4,6-triethylbenzene |
| Authors of publication | Walsdorff, Christian; Park, Ki-Min; Oh, Jinho; Kim, Kimoon |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 1 |
| Pages of publication | 108 - 110 |
| a | 8.2898 ± 0.0002 Å |
| b | 9.752 ± 0.0001 Å |
| c | 11.2391 ± 0.0003 Å |
| α | 112.131 ± 0.001° |
| β | 96.654 ± 0.001° |
| γ | 104.437 ± 0.001° |
| Cell volume | 792.47 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0589 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for all reflections included in the refinement | 0.1464 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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