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Information card for entry 1520440
Preview
| Coordinates | 1520440.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26.14 H22.79 B Cl0.79 F2 N3 O3.24 |
|---|---|
| Calculated formula | C26.14 H22.794 B Cl0.794 F2 N3 O3.241 |
| SMILES | [B]1(F)(n2c3ccc(cc3c3cc(OC)cc(c23)C2=[N]1/C(=C/N(C)C)c1ccccc21)OC)F.CO.O.C(Cl)Cl |
| Title of publication | Carbazole-Based Boron Dipyrromethenes (BODIPYs): Facile Synthesis, Structures, and Fine-Tunable Optical Properties. |
| Authors of publication | Maeda, Chihiro; Todaka, Takumi; Ema, Tadashi |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 12 |
| Pages of publication | 3090 - 3093 |
| a | 13.159 ± 0.005 Å |
| b | 12.065 ± 0.004 Å |
| c | 15.082 ± 0.006 Å |
| α | 90° |
| β | 98.075 ± 0.014° |
| γ | 90° |
| Cell volume | 2370.7 ± 1.5 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.068 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.154 |
| Weighted residual factors for all reflections included in the refinement | 0.1681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 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. |
1520440.cif |
| 140268 | 2015-07-05 | cif/ Updating files of 1520439, 1520440, 1520441, 1520442, 1520443, 1520444, 1520445 Original log message: Adding full bibliography for 1520439--1520445.cif. |
1520440.cif |
| 138948 | 2015-06-09 | cif/ Adding structures of 1520440 via cif-deposit CGI script. |
1520440.cif |
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Users of the data should acknowledge the original authors of the
structural data.