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Information card for entry 2244239
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| Coordinates | 2244239.cif |
|---|---|
| Structure factors | 2244239.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Bromo-2,2-bis(bromomethyl)propan-1-ol |
|---|---|
| Formula | C5 H9 Br3 O |
| Calculated formula | C5 H9 Br3 O |
| SMILES | BrCC(CBr)(CO)CBr |
| Title of publication | Crystal structure of trimeth-yl({tris-[(phenyl-sulfan-yl)meth-yl]sil-yl}meth-oxy)silane and Hirshfeld surface analysis of 3-bromo-2,2-bis-(bromo-meth-yl)propan-1-ol. |
| Authors of publication | Wappelhorst, Jan Frederick; Wattenberg, Jonathan; Strohmann, Carsten |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 4 |
| Pages of publication | 323 - 327 |
| a | 8.7763 ± 0.0002 Å |
| b | 9.4409 ± 0.0003 Å |
| c | 21.2951 ± 0.0006 Å |
| α | 96.762 ± 0.001° |
| β | 92.198 ± 0.001° |
| γ | 90.552 ± 0.001° |
| Cell volume | 1750.69 ± 0.08 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0339 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0655 |
| Weighted residual factors for all reflections included in the refinement | 0.0685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300171 (current) | 2025-06-24 | cif/2: Fixing some Z values and formulae |
2244239.cif 2244239.hkl |
| 283588 | 2023-05-06 | cif/ Updating files of 2244239, 2244240 Original log message: Adding full bibliography for 2244239--2244240.cif. |
2244239.cif 2244239.hkl |
| 281910 | 2023-03-16 | cif/ hkl/ Adding structures of 2244239, 2244240 via cif-deposit CGI script. |
2244239.cif 2244239.hkl |
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Users of the data should acknowledge the original authors of the
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