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Information card for entry 4508711
Preview
| Coordinates | 4508711.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2-chloro-3-pyridinol |
|---|---|
| Chemical name | 2-chloro-3-pyridinol |
| Formula | C5 H4 Cl N O |
| Calculated formula | C5 H4 Cl N O |
| SMILES | Clc1ncccc1O |
| Title of publication | Using Halogen···Halogen Interactions to Direct Noncentrosymmetric Crystal Packing in Dipolar Organic Molecules |
| Authors of publication | Saha, Binoy K.; Nangia, Ashwini; Nicoud, Jean-François |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 6 |
| Pages of publication | 1278 |
| a | 23.069 ± 0.004 Å |
| b | 25.231 ± 0.004 Å |
| c | 3.8429 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2236.8 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0308 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.0764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4508711.cif |
| 179623 | 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 4/50/87. |
4508711.cif |
| 132619 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Fixing various typos in '_symmetry_space_group_name_Hall' tag for 18 CIFs in range 4. |
4508711.cif |
| 96877 | 2014-01-29 | cif/ Adding structures of 4508711 via cif-deposit CGI script. |
4508711.cif |
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Users of the data should acknowledge the original authors of the
structural data.