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Information card for entry 7219329
Preview
| Coordinates | 7219329.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H28 Br3 F I N |
|---|---|
| Calculated formula | C13 H28 Br3 F I N |
| SMILES | [I-].BrC(Br)(Br)F.[N+](CCC)(CCC)(CCC)CCC |
| Title of publication | From charge transfer to electron transfer in halogen-bonded complexes of electrophilic bromocarbons with halide anions. |
| Authors of publication | Rosokha, Sergiy V.; Traversa, Alfredo |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 7 |
| Pages of publication | 4989 - 4999 |
| a | 33.76 ± 0.03 Å |
| b | 8.427 ± 0.006 Å |
| c | 14.421 ± 0.011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4103 ± 6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.92 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0343 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.0578 |
| Weighted residual factors for all reflections included in the refinement | 0.0596 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219329.cif |
| 180524 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/93. |
7219329.cif |
| 133567 | 2015-03-06 | cif/ Updating files of 7219328, 7219329, 7219330 Original log message: Adding full bibliography for 7219328--7219330.cif. |
7219329.cif |
| 129713 | 2015-01-17 | cif/ Adding structures of 7219328, 7219329, 7219330 via cif-deposit CGI script. |
7219329.cif |
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Users of the data should acknowledge the original authors of the
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