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Information card for entry 4508252
Preview
| Coordinates | 4508252.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H7 F O2 |
|---|---|
| Calculated formula | C9 H7 F O2 |
| Title of publication | Polymorphism in atrans-Cinnamic Acid Derivative Exhibiting Two Distinct β-type Phases: Structural Properties, [2 + 2] Photodimerization Reactions, and Polymorphic Phase Transition Behavior |
| Authors of publication | Khoj, Manal A.; Hughes, Colan E.; Harris, Kenneth D. M.; Kariuki, Benson M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 4110 |
| a | 6.529 ± 0.0004 Å |
| b | 3.775 ± 0.0002 Å |
| c | 31.1015 ± 0.0018 Å |
| α | 90° |
| β | 91.25 ± 0.004° |
| γ | 90° |
| Cell volume | 766.38 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0597 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1442 |
| Weighted residual factors for all reflections included in the refinement | 0.1518 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508252.cif |
| 179618 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/82. |
4508252.cif |
| 88973 | 2013-10-09 | cif/ Adding structures of 4508251, 4508252, 4508253 via cif-deposit CGI script. |
4508252.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.