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Information card for entry 4500028
Preview
| Coordinates | 4500028.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H6 O |
|---|---|
| Calculated formula | C5 H6 O |
| Title of publication | Structure Analysis of Molecular Compounds withZ′ = 2 Using Laboratory X-ray Powder Diffraction Data: 3-Phenylpropionic Acid and Its Derivatives |
| Authors of publication | Das, Uday; Chattopadhyay, Basab; Mukherjee, Monika; Mukherjee, Alok K. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 1 |
| Pages of publication | 466 - 474 |
| a | 17.3804 ± 0.0012 Å |
| b | 6.1389 ± 0.0005 Å |
| c | 16.9998 ± 0.0012 Å |
| α | 90° |
| β | 91.0253 ± 0.0035° |
| γ | 90° |
| Cell volume | 1813.5 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 |
| RFsqd | 0.07285 |
| Goodness-of-fit parameter for all reflections | 1.49 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 1345 (current) | 2025-07-01 | cif/ Adding structures of 4500028 via cif-deposit CGI script. |
4500028.cif |
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Users of the data should acknowledge the original authors of the
structural data.