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Information card for entry 8106563
Preview
| Coordinates | 8106563.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H6 Br2 N2 |
|---|---|
| Calculated formula | C12 H6 Br2 N2 |
| SMILES | Brc1nc2c(cc1)ccc1ccc(Br)nc21 |
| Title of publication | Crystal structure of 2,9-dibromo-1,10-phenanthroline, C12H6Br2N2 |
| Authors of publication | Zhang, Yu; Wang, Weizhou |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 3 |
| Pages of publication | 441 - 442 |
| a | 19.6816 ± 0.0009 Å |
| b | 4.6554 ± 0.0002 Å |
| c | 11.8795 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1088.47 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0689 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1323 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280552 (current) | 2023-01-24 | cif/ Adding structures of 8106563 via cif-deposit CGI script. |
8106563.cif |
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Users of the data should acknowledge the original authors of the
structural data.