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Information card for entry 4032013
Preview
| Coordinates | 4032013.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,4,6-tris(2-chloropropan-2-yl)-1,3,5-trioxane |
|---|---|
| Formula | C12 H21 Cl3 O3 |
| Calculated formula | C12 H21 Cl3 O3 |
| Title of publication | Synthesis and Low Temperature Spectroscopic Observation of 1,3,5-Trioxane-2,4,6-Trione: The Cyclic Trimer of Carbon Dioxide. |
| Authors of publication | Rodig, Michael J.; Snow, Arthur W.; Scholl, Paul; Rea, Simon |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 13 |
| Pages of publication | 5354 - 5361 |
| a | 9.5632 ± 0.0006 Å |
| b | 6.0365 ± 0.0004 Å |
| c | 27.2812 ± 0.0017 Å |
| α | 90° |
| β | 91.12 ± 0.002° |
| γ | 90° |
| Cell volume | 1574.6 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0467 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032013.cif |
| 184164 | 2016-07-04 | cif/ Adding structures of 4032013 via cif-deposit CGI script. |
4032013.cif |
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Users of the data should acknowledge the original authors of the
structural data.