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Information card for entry 4512739
Preview
| Coordinates | 4512739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8.5 H8 Br2 Cl N S2 |
|---|---|
| Calculated formula | C8.5 H8 Br2 Cl N S2 |
| SMILES | BrSc1sc2c([n+]1C)cccc2.[Br-].ClCCl |
| Title of publication | Tunable Interaction Strength and Nature of the S···Br Halogen Bonds in [(Thione)Br2] Systems |
| Authors of publication | Koskinen, Laura; Jääskeläinen, Sirpa; Hirva, Pipsa; Haukka, Matti |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 1160 |
| a | 8.5309 ± 0.0005 Å |
| b | 11.7926 ± 0.0007 Å |
| c | 13.1939 ± 0.0008 Å |
| α | 69.389 ± 0.002° |
| β | 81.045 ± 0.002° |
| γ | 83.723 ± 0.002° |
| Cell volume | 1225.09 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0355 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0717 |
| Weighted residual factors for all reflections included in the refinement | 0.0745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512739.cif |
| 190287 | 2017-01-09 | cif/4: Fixing Z values and formulae |
4512739.cif |
| 179675 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/27. |
4512739.cif |
| 134753 | 2015-04-04 | cif/ Updating files of 4512737, 4512738, 4512739 Original log message: Adding full bibliography for 4512737--4512739.cif. |
4512739.cif |
| 132140 | 2015-02-21 | cif/ Adding structures of 4512739 via cif-deposit CGI script. |
4512739.cif |
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Users of the data should acknowledge the original authors of the
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