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Information card for entry 1518298
Preview
| Coordinates | 1518298.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H18 B F7 N2 O2 |
|---|---|
| Calculated formula | C29 H18 B F7 N2 O2 |
| SMILES | F[B]1(F)[n]2c(=C(c3ccccc3)c3n1cc(c3)c1c(F)c(F)c(F)c(F)c1F)cc(c2)c1c(OC)cccc1OC |
| Title of publication | Regioselective Decarboxylative Direct C-H Arylation of Boron Dipyrromethenes (BODIPYs) at 2,6-Positions: A Facile Access to a Diversity-Oriented BODIPY Library. |
| Authors of publication | Luo, Liang; Wu, Di; Li, Wei; Zhang, Shuai; Ma, Yuanhong; Yan, Su; You, Jingsong |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 23 |
| Pages of publication | 6080 |
| a | 10.1332 ± 0.0013 Å |
| b | 10.6774 ± 0.0013 Å |
| c | 13.4051 ± 0.0013 Å |
| α | 113.01 ± 0.01° |
| β | 92.431 ± 0.009° |
| γ | 102.849 ± 0.01° |
| Cell volume | 1288 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1408 |
| Residual factor for significantly intense reflections | 0.0703 |
| Weighted residual factors for significantly intense reflections | 0.1546 |
| Weighted residual factors for all reflections included in the refinement | 0.2029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71 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. |
1518298.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518298.cif |
| 131548 | 2015-02-08 | cif/ Updating files of 1518297, 1518298 Original log message: Adding full bibliography for 1518297--1518298.cif. |
1518298.cif |
| 127769 | 2014-11-21 | cif/ Adding structures of 1518298 via cif-deposit CGI script. |
1518298.cif |
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