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Information card for entry 4519514
Preview
| Coordinates | 4519514.cif |
|---|---|
| Structure factors | 4519514.hkl |
| Original paper (by DOI) | HTML |
| Common name | 4-Iodo-trans-cinnamic acid |
|---|---|
| Chemical name | 3-(4-iodophenyl)prop-2-enoic acid |
| Formula | C9 H7 I O2 |
| Calculated formula | C9 H7 I O2 |
| Title of publication | A Workplan for Using Heteroseeded Crystallizations to Produce New Polymorphs, as Illustrated by a Study of Cinnamic Acids |
| Authors of publication | Aaron Gabriel Numez Avila; Thierry Maris; James D. Wuest |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2025 |
| Journal volume | 25 |
| Pages of publication | 6370 - 6381 |
| a | 7.7325 ± 0.0011 Å |
| b | 4.0785 ± 0.0006 Å |
| c | 29.139 ± 0.005 Å |
| α | 90° |
| β | 96.571 ± 0.011° |
| γ | 90° |
| Cell volume | 912.9 ± 0.2 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.055 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 302023 (current) | 2025-09-04 | cif/ hkl/ Adding structures of 4519514 via cif-deposit CGI script. |
4519514.cif 4519514.hkl |
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Users of the data should acknowledge the original authors of the
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