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Information card for entry 7214896
Preview
| Coordinates | 7214896.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | molecular complex of bromoform with dimethylsulfoxide (1:1) |
|---|---|
| Formula | C3 H7 Br3 O S |
| Calculated formula | C3 H7 Br3 O S |
| SMILES | S(=O)(C)C.BrC(Br)Br |
| Title of publication | Low-melting molecular complexes. Halogen bonds in molecular complexes of bromoform |
| Authors of publication | Yufit, Dmitry S.; Zubatyuk, Roman; Shishkin, Oleg V.; Howard, Judith A. K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 23 |
| Pages of publication | 8222 |
| a | 7.9562 ± 0.0008 Å |
| b | 9.6768 ± 0.0009 Å |
| c | 12.0633 ± 0.0017 Å |
| α | 90° |
| β | 94.923 ± 0.011° |
| γ | 90° |
| Cell volume | 925.33 ± 0.18 Å3 |
| Cell temperature | 225 K |
| Ambient diffraction temperature | 225 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.1038 |
| Residual factor for significantly intense reflections | 0.0833 |
| Weighted residual factors for significantly intense reflections | 0.2103 |
| Weighted residual factors for all reflections included in the refinement | 0.2358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | Mo |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180479 (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 7/21/48. |
7214896.cif |
| 110989 | 2014-04-20 | cif/ Adding structures of 7214895, 7214896, 7214897, 7214898, 7214899 via cif-deposit CGI script. |
7214896.cif |
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Users of the data should acknowledge the original authors of the
structural data.