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Information card for entry 1558793
Preview
| Coordinates | 1558793.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Integration |
|---|---|
| Formula | C15 H10 Br2 N2 |
| Calculated formula | C15 H10 Br2 N2 |
| SMILES | Brc1nc(cc1)=C(c1[nH]c(Br)cc1)c1ccccc1 |
| Title of publication | Crystal Structure of 1,9-Dibromo-5-phenyldipyrrin, Tetrapyrrole Synthesis Derivative and Free Base Ligand of BODIPY Building Blocks |
| Authors of publication | O’SHEA, Donal F.; SOMMER, Roger D.; TANIGUCHI, Masahiko; LINDSEY, Jonathan S. |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2020 |
| Journal volume | 36 |
| Journal issue | 0 |
| Pages of publication | 21 - 22 |
| a | 9.9415 ± 0.0001 Å |
| b | 15.8691 ± 0.0003 Å |
| c | 10.216 ± 0.0002 Å |
| α | 90° |
| β | 118.805 ± 0.001° |
| γ | 90° |
| Cell volume | 1412.28 ± 0.04 Å3 |
| Cell temperature | 566 ± 2 K |
| Ambient diffraction temperature | 566 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.038 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0599 |
| Weighted residual factors for all reflections included in the refinement | 0.0653 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.7107 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. |
1558793.cif |
| 258164 | 2020-10-06 | cif/ Updating files of 1558793 Original log message: Adding full bibliography for 1558793.cif. |
1558793.cif |
| 255111 | 2020-08-06 | cif/ Adding structures of 1558793 via cif-deposit CGI script. |
1558793.cif |
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Users of the data should acknowledge the original authors of the
structural data.