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Information card for entry 7216147
Preview
| Coordinates | 7216147.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H28 Br3 N3 O3 |
|---|---|
| Calculated formula | C14 H28 Br3 N3 O3 |
| SMILES | BrC(Br)(Br)N(=O)=O.[N+](CCC)(CCC)(CCC)CCC.[O-]C#N |
| Title of publication | Halogen bonding of electrophilic bromocarbons with pseudohalide anions. |
| Authors of publication | Rosokha, Sergiy V.; Stern, Charlotte L.; Swartz, Alan; Stewart, Rory |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 25 |
| Pages of publication | 12968 - 12979 |
| a | 8.3003 ± 0.0004 Å |
| b | 18.9573 ± 0.001 Å |
| c | 12.948 ± 0.0006 Å |
| α | 90° |
| β | 98.635 ± 0.002° |
| γ | 90° |
| Cell volume | 2014.29 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0291 |
| Residual factor for significantly intense reflections | 0.022 |
| Weighted residual factors for significantly intense reflections | 0.0467 |
| Weighted residual factors for all reflections included in the refinement | 0.0488 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180492 (current) | 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 7/21/61. |
7216147.cif |
| 116306 | 2014-06-07 | cif/ Updating files of 7216144, 7216145, 7216146, 7216147, 7216148 Original log message: Adding full bibliography for 7216144--7216148.cif. |
7216147.cif |
| 114363 | 2014-05-23 | cif/ Adding structures of 7216144, 7216145, 7216146, 7216147, 7216148 via cif-deposit CGI script. |
7216147.cif |
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Users of the data should acknowledge the original authors of the
structural data.