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Information card for entry 1518297
Preview
| Coordinates | 1518297.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H14 B F2 N3 |
|---|---|
| Calculated formula | C21 H14 B F2 N3 |
| SMILES | F[B]1(F)[n]2c(=C(c3n1c1[nH]c4c(c1c3)cccc4)c1ccccc1)ccc2 |
| 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 | 6.3291 ± 0.0005 Å |
| b | 11.9237 ± 0.0012 Å |
| c | 12.5356 ± 0.0015 Å |
| α | 64.953 ± 0.011° |
| β | 82.314 ± 0.008° |
| γ | 87.201 ± 0.007° |
| Cell volume | 849.32 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0933 |
| Residual factor for significantly intense reflections | 0.0602 |
| Weighted residual factors for significantly intense reflections | 0.1456 |
| Weighted residual factors for all reflections included in the refinement | 0.1716 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1518297.cif |
| 131548 | 2015-02-08 | cif/ Updating files of 1518297, 1518298 Original log message: Adding full bibliography for 1518297--1518298.cif. |
1518297.cif |
| 127768 | 2014-11-21 | cif/ Adding structures of 1518297 via cif-deposit CGI script. |
1518297.cif |
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Users of the data should acknowledge the original authors of the
structural data.