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Information card for entry 4031914
Preview
| Coordinates | 4031914.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H23 B F2 N2 |
|---|---|
| Calculated formula | C37 H23 B F2 N2 |
| SMILES | F[B]1(F)[n]2c(=Cc3n1c(c1c3cc3c(c1)cccc3)c1ccccc1)c1c(c2c2ccccc2)cc2c(c1)cccc2 |
| Title of publication | 2,3-Naphtho-Fused BODIPYs as Near-Infrared Absorbing Dyes. |
| Authors of publication | Yamazawa, Sho; Nakashima, Mika; Suda, Yukie; Nishiyabu, Ryuhei; Kubo, Yuji |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 3 |
| Pages of publication | 1310 - 1315 |
| a | 12.119 ± 0.004 Å |
| b | 7.848 ± 0.002 Å |
| c | 27.185 ± 0.008 Å |
| α | 90° |
| β | 90.261 ± 0.009° |
| γ | 90° |
| Cell volume | 2585.5 ± 1.3 Å3 |
| Cell temperature | 113 K |
| Ambient diffraction temperature | 113 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 177251 (current) | 2016-03-04 | cif/ Adding structures of 4031914 via cif-deposit CGI script. |
4031914.cif |
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Users of the data should acknowledge the original authors of the
structural data.