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Information card for entry 4516330
Preview
| Coordinates | 4516330.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 Cl N O3 |
|---|---|
| Calculated formula | C12 H12 Cl N O3 |
| Title of publication | Hydrogen Bond Hierarchy: Persistent Phenol···Chloride Hydrogen Bonds in the Presence of Carboxylic Acid Moieties |
| Authors of publication | Duggirala, Naga Kiran; Wood, Geoffrey P. F.; Fischer, Addison; Wojtas, Łukasz; Perry, Miranda L.; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 9 |
| Pages of publication | 4341 |
| a | 12.4053 ± 0.0003 Å |
| b | 6.7701 ± 0.0002 Å |
| c | 14.9514 ± 0.0003 Å |
| α | 90° |
| β | 106.374 ± 0.001° |
| γ | 90° |
| Cell volume | 1204.77 ± 0.05 Å3 |
| Cell temperature | 228 ± 2 K |
| Ambient diffraction temperature | 228 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0343 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0792 |
| Weighted residual factors for all reflections included in the refinement | 0.0823 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231256 (current) | 2019-11-22 | cif/ Adding structures of 4516330 via cif-deposit CGI script. |
4516330.cif |
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Users of the data should acknowledge the original authors of the
structural data.