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Information card for entry 7247558
Preview
| Coordinates | 7247558.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,1-dimethyl-7-iodo-2,1,3-benzoxasilaborol-3(1H)-ol |
|---|---|
| Formula | C8 H10 B I O2 Si |
| Calculated formula | C8 H10 B I O2 Si |
| SMILES | Ic1c2[Si](OB(O)c2ccc1)(C)C |
| Title of publication | Exploring the effect of substitution patterns on the symmetry of hydrogen-bonded supramolecular motifs in functionalized benzosiloxaboroles |
| Authors of publication | Durka, Krzysztof; Zuba, Adam; Marek-Urban, Paulina H.; Nowicki, Krzysztof; Drapała, Jakub; Woźniak, Krzysztof; Luliński, Sergiusz |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 45 |
| Pages of publication | 6329 - 6342 |
| a | 6.6288 ± 0.0002 Å |
| b | 11.6079 ± 0.0004 Å |
| c | 29.9883 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2307.49 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0804 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1264 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288806 (current) | 2024-01-06 | cif/ Updating files of 7247541, 7247542, 7247543, 7247544, 7247545, 7247546, 7247547, 7247548, 7247549, 7247550, 7247551, 7247552, 7247553, 7247554, 7247555, 7247556, 7247557, 7247558, 7247559, 7247560, 7247561, 7247562, 7247563 Original log message: Adding full bibliography for 7247541--7247563.cif. |
7247558.cif |
| 287063 | 2023-10-21 | cif/ Adding structures of 7247541, 7247542, 7247543, 7247544, 7247545, 7247546, 7247547, 7247548, 7247549, 7247550, 7247551, 7247552, 7247553, 7247554, 7247555, 7247556, 7247557, 7247558, 7247559, 7247560, 7247561, 7247562, 7247563 via cif-deposit CGI script. |
7247558.cif |
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Users of the data should acknowledge the original authors of the
structural data.