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Information card for entry 7230135
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| Coordinates | 7230135.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3,5-Dimethyl-8-(10-phenylanthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene |
|---|---|
| Formula | C31 H23 B F2 N2 |
| Calculated formula | C31 H23 B F2 N2 |
| SMILES | F[B]1(F)[n]2c(ccc2=C(c2n1c(cc2)C)c1c2ccccc2c(c2ccccc12)c1ccccc1)C |
| Title of publication | Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors. |
| Authors of publication | Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Callaghan, Susan; Flanagan, Keith J.; Telitchko, Maxime; Wiesner, Thomas; Laquai, Frédéric; Senge, Mathias O. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 12 |
| Pages of publication | 8016 - 8031 |
| a | 8.9484 ± 0.0018 Å |
| b | 9.6443 ± 0.0019 Å |
| c | 17.849 ± 0.004 Å |
| α | 87.62 ± 0.03° |
| β | 77.07 ± 0.03° |
| γ | 68.24 ± 0.03° |
| Cell volume | 1392.9 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.01 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 | 0.1163 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.1348 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 230948 (current) | 2019-11-17 | cif/ Updating files of 7230130, 7230131, 7230132, 7230133, 7230134, 7230135, 7230136 Original log message: Adding full bibliography for 7230130--7230136.cif. |
7230135.cif |
| 206397 | 2018-02-13 | cif/ Adding structures of 7230130, 7230131, 7230132, 7230133, 7230134, 7230135, 7230136 via cif-deposit CGI script. |
7230135.cif |
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Users of the data should acknowledge the original authors of the
structural data.