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Information card for entry 1519625
Preview
| Coordinates | 1519625.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H30 B N |
|---|---|
| Calculated formula | C32 H30 B N |
| SMILES | n12c3cc(B(c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)c2cccc1c1c3cccc1 |
| Title of publication | One-Pot Synthesis of Brightly Fluorescent Mes2B-Functionalized Indolizine Derivatives via Cycloaddition Reactions. |
| Authors of publication | Yang, Deng-Tao; Radtke, Julian; Mellerup, Soren K.; Yuan, Kang; Wang, Xiang; Wagner, Matthias; Wang, Suning |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 10 |
| Pages of publication | 2486 - 2489 |
| a | 10.2671 ± 0.0002 Å |
| b | 10.1236 ± 0.0002 Å |
| c | 23.3329 ± 0.0006 Å |
| α | 90° |
| β | 98.876 ± 0.002° |
| γ | 90° |
| Cell volume | 2396.18 ± 0.09 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.1202 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1212 |
| Weighted residual factors for all reflections included in the refinement | 0.1506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519625.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519625.cif |
| 154779 | 2015-09-06 | cif/ Updating files of 1519625, 1519626, 1519627 Original log message: Adding full bibliography for 1519625--1519627.cif. |
1519625.cif |
| 136350 | 2015-05-13 | cif/ Adding structures of 1519625, 1519626, 1519627 via cif-deposit CGI script. |
1519625.cif |
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Users of the data should acknowledge the original authors of the
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