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Information card for entry 2312431
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| Coordinates | 2312431.cif |
|---|---|
| Structure factors | 2312431.hkl |
| Original IUCr paper | HTML |
| Formula | C22 H18 O4 |
|---|---|
| Calculated formula | C22 H18 O4 |
| Title of publication | Effect of a halogen bond on the crystal structure of terphenyldicarboxylic acid derivatives. |
| Authors of publication | Osipov, Artyom A.; Nayfert, Sergey A.; Sobalev, Sergey A.; Rajakumar, Kanthapazham; Zherebtsov, Dmitry A.; Spiridonova, Dar'ya V.; Vinnik, Denis A. |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 2 |
| a | 7.2034 ± 0.0003 Å |
| b | 5.961 ± 0.0002 Å |
| c | 37.6935 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1618.54 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0678 |
| Residual factor for significantly intense reflections | 0.0636 |
| Weighted residual factors for significantly intense reflections | 0.1825 |
| Weighted residual factors for all reflections included in the refinement | 0.186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290606 (current) | 2024-03-23 | cif/ hkl/ Adding structures of 2312431, 2312432, 2312433, 2312434 via cif-deposit CGI script. |
2312431.cif 2312431.hkl |
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Users of the data should acknowledge the original authors of the
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