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Information card for entry 4511722
Preview
Coordinates | 4511722.cif |
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Original paper (by DOI) | HTML |
Common name | molecular complex (1:1) of paraldehyde with dibromomethane |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4511722.html
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