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Information card for entry 7049516
Preview
| Coordinates | 7049516.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H15 Br O2 |
|---|---|
| Calculated formula | C16 H15 Br 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 | 14.5 ± 0.003 Å |
| b | 26.776 ± 0.006 Å |
| c | 7.1309 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2768.6 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0697 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1242 |
| Weighted residual factors for all reflections included in the refinement | 0.1285 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.247 |
| 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. |
7049516.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. |
7049516.cif |
| 214393 | 2019-03-28 | cif/ Adding structures of 7049514, 7049515, 7049516, 7049517, 7049518, 7049519, 7049520 via cif-deposit CGI script. |
7049516.cif |
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Users of the data should acknowledge the original authors of the
structural data.