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Information card for entry 7241948
Preview
| Coordinates | 7241948.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-methylpyridine pentachlorophenol |
|---|---|
| Formula | C12 H8 Cl5 N O |
| Calculated formula | C12 H8 Cl5 N O |
| SMILES | Clc1c(Cl)c(Cl)c(Cl)c(c1O)Cl.n1ccc(cc1)C |
| Title of publication | Suppression of isotopic polymorphism |
| Authors of publication | Funnell, Nicholas P.; Allan, David R.; Maloney, Andrew G. P.; Smith, Ronald I.; Wilson, Cameron J. G.; Parsons, Simon |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 4 |
| Pages of publication | 769 - 776 |
| a | 3.86184 ± 0.00017 Å |
| b | 27.587 ± 0.0014 Å |
| c | 13.0065 ± 0.0005 Å |
| α | 90° |
| β | 95.678 ± 0.004° |
| γ | 90° |
| Cell volume | 1378.87 ± 0.11 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for all reflections | 0.1232 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9623 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241948.cif |
| 261600 | 2021-02-05 | cif/ Updating files of 7241947, 7241948, 7241949, 7241950, 7241951, 7241952, 7241953, 7241954, 7241955, 7241956 Original log message: Adding full bibliography for 7241947--7241956.cif. |
7241948.cif |
| 260126 | 2020-12-24 | cif/ Adding structures of 7241947, 7241948, 7241949, 7241950, 7241951, 7241952, 7241953, 7241954, 7241955, 7241956 via cif-deposit CGI script. |
7241948.cif |
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Users of the data should acknowledge the original authors of the
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