Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021645
Preview
| Coordinates | 2021645.cif |
|---|---|
| Structure factors | 2021645.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4'-{9,9'-Spirobi[10<i>H</i>-acridine]-10,10'-diyl}dibenzoic acid |
|---|---|
| Formula | C39 H26 N2 O4 |
| Calculated formula | C39 H26 N2 O4 |
| SMILES | c12N(c3c(C4(c1cccc2)c1c(N(c2c4cccc2)c2ccc(cc2)C(=O)O)cccc1)cccc3)c1ccc(cc1)C(=O)O |
| Title of publication | Thermally activated delayed fluorescent (TADF) coordination polymer with the generation of singlet oxygen |
| Authors of publication | Ren, Xiu-Hui; Li, Gang-Yuan; Du, Hua; Ma, Jian-Ping; Geng, Yan; Dong, Yu-bin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 12.6717 ± 0.001 Å |
| b | 13.0727 ± 0.0009 Å |
| c | 13.9254 ± 0.0011 Å |
| α | 65.029 ± 0.007° |
| β | 75.294 ± 0.007° |
| γ | 68.42 ± 0.007° |
| Cell volume | 1931.2 ± 0.3 Å3 |
| Cell temperature | 293.86 ± 0.1 K |
| Ambient diffraction temperature | 293.86 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0821 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1852 |
| Weighted residual factors for all reflections included in the refinement | 0.1997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215468 (current) | 2019-05-24 | cif/ hkl/ Adding structures of 2021644, 2021645 via cif-deposit CGI script. |
2021645.cif 2021645.hkl |
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.