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Information card for entry 1559180
Preview
| Coordinates | 1559180.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H28 B Cl6 F3 N2 O5 S |
|---|---|
| Calculated formula | C29 H28 B Cl6 F3 N2 O5 S |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.S(=O)(=O)([O-])C(F)(F)F.o1c(c2cc[n+]3c(c2)c2[n](ccc(c2)c2occc2)[B]23C3CCCC2CCC3)ccc1 |
| Title of publication | Effects of π-conjugation on the solid-state photoresponsive coloring behavior of bipyridine-boronium complexes. |
| Authors of publication | Yoshino, Junro; Hirono, Yoshito; Akahane, Ryota; Higuchi, Hiroyuki; Hayashi, Naoto |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2020 |
| Journal volume | 19 |
| Journal issue | 11 |
| Pages of publication | 1517 - 1521 |
| a | 30.1054 ± 0.0006 Å |
| b | 10.64028 ± 0.00019 Å |
| c | 10.64427 ± 0.00019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3409.68 ± 0.11 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 8 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0609 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.1515 |
| Weighted residual factors for all reflections included in the refinement | 0.1548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559180.cif |
| 259623 | 2020-12-06 | cif/ Updating files of 1559177, 1559178, 1559179, 1559180, 1559181 Original log message: Adding full bibliography for 1559177--1559181.cif. |
1559180.cif |
| 256705 | 2020-09-24 | cif/ Adding structures of 1559177, 1559178, 1559179, 1559180, 1559181 via cif-deposit CGI script. |
1559180.cif |
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Users of the data should acknowledge the original authors of the
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