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Information card for entry 7057382
Preview
| Coordinates | 7057382.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H14 O3 |
|---|---|
| Calculated formula | C10 H14 O3 |
| Title of publication | Competition between hydrogen bonds and halogen bonds: a structural study |
| Authors of publication | Gamekkanda, Janaka C.; Sinha, Abhijeet S.; Desper, John; Đaković, Marijana; Aakeröy, Christer B. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2018 |
| Journal volume | 42 |
| Journal issue | 13 |
| Pages of publication | 10539 |
| a | 9.9472 ± 0.0012 Å |
| b | 6.1399 ± 0.0008 Å |
| c | 16.775 ± 0.002 Å |
| α | 90° |
| β | 104.248 ± 0.002° |
| γ | 90° |
| Cell volume | 993 ± 0.2 Å3 |
| Cell temperature | 228 ± 2 K |
| Ambient diffraction temperature | 228 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0691 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.1308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7057382.cif |
| 230396 | 2019-11-17 | cif/ Updating files of 7057378, 7057379, 7057380, 7057381, 7057382, 7057383, 7057384, 7057385, 7057386 Original log message: Adding full bibliography for 7057378--7057386.cif. |
7057382.cif |
| 207648 | 2018-05-03 | cif/ Adding structures of 7057378, 7057379, 7057380, 7057381, 7057382, 7057383, 7057384, 7057385, 7057386 via cif-deposit CGI script. |
7057382.cif |
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Users of the data should acknowledge the original authors of the
structural data.