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Information card for entry 4126006
Preview
| Coordinates | 4126006.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | BAD1 |
|---|---|
| Formula | C28 H25 B F2 N2 |
| Calculated formula | C28 H25 B F2 N2 |
| SMILES | F[B]1(F)[n]2c(c(cc2C)C)=C(c2n1c(cc2C)C)c1c2ccccc2c(c2ccccc12)C |
| Title of publication | Generation of Triplet Excited States via Photoinduced Electron Transfer in meso-anthra-BODIPY: Fluorogenic Response toward Singlet Oxygen in Solution and in Vitro. |
| Authors of publication | Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Savoie, Huguette; Flanagan, Keith J.; Sy, Cindy; Sitte, Elisabeth; Telitchko, Maxime; Laquai, Frédéric; Boyle, Ross W.; Senge, Mathias O. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 18 |
| Pages of publication | 6282 - 6285 |
| a | 7.2381 ± 0.0006 Å |
| b | 9.7454 ± 0.0009 Å |
| c | 16.9374 ± 0.0015 Å |
| α | 75.307 ± 0.003° |
| β | 83.691 ± 0.002° |
| γ | 70.111 ± 0.004° |
| Cell volume | 1086.37 ± 0.17 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 99.99 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 | 0.0831 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| 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 |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126006.cif |
| 197444 | 2017-06-05 | cif/ Updating files of 4126005, 4126006, 4126007 Original log message: Adding full bibliography for 4126005--4126007.cif. |
4126006.cif |
| 195882 | 2017-05-02 | cif/ Adding structures of 4126006 via cif-deposit CGI script. |
4126006.cif |
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Users of the data should acknowledge the original authors of the
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