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Information card for entry 7247468
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| Coordinates | 7247468.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3-benzoylpropionic acid |
|---|---|
| Chemical name | 3-benzoylpropionic acid |
| Formula | C10 H10 O3 |
| Calculated formula | C10 H10 O3 |
| SMILES | O=C(c1ccccc1)CCC(=O)O |
| Title of publication | Melting pseudosymmetry and thermal expansion in 3-benzoylpropionic acid |
| Authors of publication | Poręba, Tomasz; Świątkowski, Marcin; Confalonieri, Giorgia |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 42 |
| Pages of publication | 5932 - 5941 |
| a | 12.7762 ± 0.0004 Å |
| b | 5.23515 ± 0.00015 Å |
| c | 14.4736 ± 0.0005 Å |
| α | 90° |
| β | 111.409 ± 0.004° |
| γ | 90° |
| Cell volume | 901.27 ± 0.06 Å3 |
| Cell temperature | 260.01 ± 0.1 K |
| Ambient diffraction temperature | 260.01 ± 0.1 K |
| Number of distinct elements | 3 |
| 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 | 0.049 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Weighted residual factors for all reflections included in the refinement | 0.1241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287339 (current) | 2023-11-06 | cif/ Updating files of 7247467, 7247468, 7247469, 7247470, 7247471, 7247472, 7247473, 7247474, 7247475, 7247476, 7247477 Original log message: Adding full bibliography for 7247467--7247477.cif. |
7247468.cif |
| 286657 | 2023-10-05 | cif/ Adding structures of 7247467, 7247468, 7247469, 7247470, 7247471, 7247472, 7247473, 7247474, 7247475, 7247476, 7247477 via cif-deposit CGI script. |
7247468.cif |
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Users of the data should acknowledge the original authors of the
structural data.