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Information card for entry 1558469
Preview
| Coordinates | 1558469.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,3,3',4,5'-Pentachlorobiphenyl (PCB 108) |
|---|---|
| Formula | C12 H5 Cl5 |
| Calculated formula | C12 H5 Cl5 |
| SMILES | Clc1c(c2cc(Cl)cc(Cl)c2)ccc(Cl)c1Cl |
| Title of publication | Crystal Structure of 2,3,3',4,5'-Pentachlorobiphenyl (PCB 108) |
| Authors of publication | Mannila, Erkki; Rissanen, Kari |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1994 |
| Journal volume | 48 |
| Pages of publication | 600 - 602 |
| a | 7.955 ± 0.001 Å |
| b | 12.056 ± 0.003 Å |
| c | 6.929 ± 0.001 Å |
| α | 102.93 ± 0.01° |
| β | 97.41 ± 0.01° |
| γ | 88.74 ± 0.02° |
| Cell volume | 642.3 ± 0.2 Å3 |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.043 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558469.cif |
| 253664 | 2020-07-02 | cif/ Adding structures of 1558469 via cif-deposit CGI script. |
1558469.cif |
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Users of the data should acknowledge the original authors of the
structural data.