Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1559178
Preview
| Coordinates | 1559178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H30 B F3 N2 O3 S |
|---|---|
| Calculated formula | C31 H30 B F3 N2 O3 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.[n+]12cc(ccc1c1[n](cc(cc1)c1ccccc1)[B]12C2CCCC1CCC2)c1ccccc1 |
| 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 | 9.9951 ± 0.0002 Å |
| b | 10.6777 ± 0.0003 Å |
| c | 14.0199 ± 0.0003 Å |
| α | 68.127 ± 0.005° |
| β | 85.063 ± 0.006° |
| γ | 88.677 ± 0.006° |
| Cell volume | 1383.34 ± 0.08 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0588 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1483 |
| Weighted residual factors for all reflections included in the refinement | 0.1561 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.215 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| 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. |
1559178.cif |
| 259623 | 2020-12-06 | cif/ Updating files of 1559177, 1559178, 1559179, 1559180, 1559181 Original log message: Adding full bibliography for 1559177--1559181.cif. |
1559178.cif |
| 256705 | 2020-09-24 | cif/ Adding structures of 1559177, 1559178, 1559179, 1559180, 1559181 via cif-deposit CGI script. |
1559178.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.