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Information card for entry 2020102
Preview
| Coordinates | 2020102.cif |
|---|---|
| Structure factors | 2020102.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | DABCO BrCF2CF2Br adduct |
|---|---|
| Chemical name | 1,2-Dibromo-1,1,2,2-tetrafluoroethane–1,4-diazabicyclo[2.2.2]octane (1/1) |
| Formula | C8 H12 Br2 F4 N2 |
| Calculated formula | C8 H12 Br2 F4 N2 |
| SMILES | C1N2CCN(C1)CC2.C(F)(Br)(C(F)(F)Br)F |
| Title of publication | Halogen-bonded adduct of 1,2-dibromo-1,1,2,2-tetrafluoroethane and 1,4-diazabicyclo[2.2.2]octane |
| Authors of publication | Brisdon, Alan K.; Muneer, Abeer M. T.; Pritchard, Robin G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| a | 10.9815 ± 0.0009 Å |
| b | 10.8697 ± 0.001 Å |
| c | 11.1525 ± 0.0009 Å |
| α | 90° |
| β | 111.135 ± 0.009° |
| γ | 90° |
| Cell volume | 1241.7 ± 0.2 Å3 |
| Cell temperature | 150.01 ± 0.1 K |
| Ambient diffraction temperature | 150.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0622 |
| Weighted residual factors for all reflections included in the refinement | 0.0688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020102.cif 2020102.hkl |
| 181871 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/01 |
2020102.cif 2020102.hkl |
| 158188 | 2015-09-21 | cif/ hkl/ Adding structures of 2020102 via cif-deposit CGI script. |
2020102.cif 2020102.hkl |
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Users of the data should acknowledge the original authors of the
structural data.