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Information card for entry 4511722
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| Coordinates | 4511722.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | molecular complex (1:1) of paraldehyde with dibromomethane |
|---|---|
| Chemical name | 2,4,6-trimethyl-1,3,5-trioxane dibromomethane (1:1) |
| Formula | C7 H14 Br2 O3 |
| Calculated formula | C7 H14 Br2 O3 |
| SMILES | C1(C)OC(C)OC(C)O1.BrCBr |
| Title of publication | Trimethyltrioxane (Paraldehyde) and Its Halomethanes Complexes: Crystallization, Structures, and Analysis of Packing Motifs |
| Authors of publication | Yufit, D. S.; Shishkin, O. V.; Zubatyuk, R. I.; Howard, J. A. K. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 4303 |
| a | 12.016 ± 0.002 Å |
| b | 10.6738 ± 0.0014 Å |
| c | 4.4634 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 572.46 ± 0.14 Å3 |
| Cell temperature | 230 ± 0.2 K |
| Ambient diffraction temperature | 230 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 31 |
| Hermann-Mauguin space group symbol | P m n 21 |
| Hall space group symbol | P 2ac -2 |
| Residual factor for all reflections | 0.0586 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1223 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179664 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17. |
4511722.cif |
| 122864 | 2014-09-06 | cif/ Updating files of 4511720, 4511721, 4511722, 4511723, 4511724 Original log message: Adding full bibliography for 4511720--4511724.cif. |
4511722.cif |
| 120948 | 2014-07-31 | cif/ Adding structures of 4511720, 4511721, 4511722, 4511723, 4511724 via cif-deposit CGI script. |
4511722.cif |
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