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Information card for entry 7049517
Preview
| Coordinates | 7049517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H5 Cl O2 |
|---|---|
| Calculated formula | C4 H5 Cl O2 |
| Title of publication | Decarbonylation of phenylacetic acids by high valent transition metal halides. |
| Authors of publication | Bartalucci, Niccolò; Marchetti, Fabio; Zacchini, Stefano; Pampaloni, Guido |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2019 |
| Journal volume | 48 |
| Journal issue | 17 |
| Pages of publication | 5725 - 5734 |
| a | 5.387 ± 0.015 Å |
| b | 9.02 ± 0.03 Å |
| c | 11.16 ± 0.03 Å |
| α | 90° |
| β | 101.87 ± 0.05° |
| γ | 90° |
| Cell volume | 531 ± 3 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2203 |
| Residual factor for significantly intense reflections | 0.1338 |
| Weighted residual factors for significantly intense reflections | 0.2851 |
| Weighted residual factors for all reflections included in the refinement | 0.3275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7049517.cif |
| 224095 | 2019-11-07 | cif/ Updating files of 7049514, 7049515, 7049516, 7049517, 7049518, 7049519, 7049520 Original log message: Adding full bibliography for 7049514--7049520.cif. |
7049517.cif |
| 214393 | 2019-03-28 | cif/ Adding structures of 7049514, 7049515, 7049516, 7049517, 7049518, 7049519, 7049520 via cif-deposit CGI script. |
7049517.cif |
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Users of the data should acknowledge the original authors of the
structural data.