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Information card for entry 1559272
Preview
| Coordinates | 1559272.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H4 Br4 |
|---|---|
| Calculated formula | C10 H4 Br4 |
| SMILES | Brc1ccc(Br)c2c(Br)ccc(Br)c12 |
| Title of publication | Crystal Structure Refinement of 1,4,5,8-Tetrabromonaphthalene: A Twisted Chiral Naphthalene Induced by Steric Repulsion |
| Authors of publication | HOSSAIN, Md Awlad; HIRABAYASHI, Kazunori; NISHINAGA, Tohru; SHIMIZU, Toshio; SUGIURA, Ken-ichi |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2020 |
| Journal volume | 36 |
| Journal issue | 0 |
| Pages of publication | 35 - 37 |
| a | 9.47 ± 0.003 Å |
| b | 15.53 ± 0.004 Å |
| c | 7.34 ± 0.002 Å |
| α | 90° |
| β | 92.147 ± 0.009° |
| γ | 90° |
| Cell volume | 1078.7 ± 0.5 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0332 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0555 |
| Weighted residual factors for all reflections included in the refinement | 0.0572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.715 |
| Diffraction radiation wavelength | 0.71075 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. |
1559272.cif |
| 258160 | 2020-10-06 | cif/ Adding structures of 1559272 via cif-deposit CGI script. |
1559272.cif |
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Users of the data should acknowledge the original authors of the
structural data.