Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7247986
Preview
| Coordinates | 7247986.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Coerulein B |
|---|---|
| Formula | C20 H10 O4 |
| Calculated formula | C20 H10 O4 |
| SMILES | O1c2c3C(=C4C1=CC(=O)C=C4)c1c(C(=O)c3cc(O)c2)cccc1 |
| Title of publication | Coerulein B: a water-soluble and water-compatible near-infrared photoredox catalyst. |
| Authors of publication | Tanioka, Masaru; Oyama, Masaya; Nakajima, Kaito; Mori, Minori; Harada, Mei; Matsuya, Yuji; Kamino, Shinichiro |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 5 |
| Pages of publication | 4474 - 4479 |
| a | 13.7163 ± 0.0005 Å |
| b | 11.38 ± 0.0003 Å |
| c | 18.1174 ± 0.0005 Å |
| α | 90° |
| β | 104.795 ± 0.003° |
| γ | 90° |
| Cell volume | 2734.21 ± 0.15 Å3 |
| Cell temperature | 103.15 K |
| Ambient diffraction temperature | 103.15 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0523 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1313 |
| Weighted residual factors for all reflections included in the refinement | 0.1332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289639 (current) | 2024-02-04 | cif/ Updating files of 7247986, 7247987, 7247988 Original log message: Adding full bibliography for 7247986--7247988.cif. |
7247986.cif |
| 288996 | 2024-01-10 | cif/ Adding structures of 7247986, 7247987, 7247988 via cif-deposit CGI script. |
7247986.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.