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Information card for entry 7219721
Preview
| Coordinates | 7219721.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [(btt)IBr] |
|---|---|
| Chemical name | [(2(3)H-benzothiazole-thione)IBr] |
| Formula | C7 H5 Br I N S2 |
| Calculated formula | C7 H5 Br I N S2 |
| SMILES | ISc1sc2ccccc2[nH+]1.[Br-] |
| Title of publication | Modification of the supramolecular structure of [(thione)IY] (Y = Cl, Br) systems by cooperation of strong halogen bonds and hydrogen bonds |
| Authors of publication | Koskinen, L.; Hirva, P.; Hasu, A.; Jääskeläinen, S.; Koivistoinen, J.; Pettersson, M.; Haukka, M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 13 |
| Pages of publication | 2718 |
| a | 4.0618 ± 0.00009 Å |
| b | 9.44353 ± 0.00018 Å |
| c | 25.4237 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 975.2 ± 0.03 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0152 |
| Residual factor for significantly intense reflections | 0.0149 |
| Weighted residual factors for significantly intense reflections | 0.0336 |
| Weighted residual factors for all reflections included in the refinement | 0.0337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
7219721.cif |
| 180528 | 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 7/21/97. |
7219721.cif |
| 134909 | 2015-04-06 | cif/ Updating files of 7219718, 7219719, 7219720, 7219721 Original log message: Adding full bibliography for 7219718--7219721.cif. |
7219721.cif |
| 132720 | 2015-03-04 | cif/ Adding structures of 7219718, 7219719, 7219720, 7219721 via cif-deposit CGI script. |
7219721.cif |
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