Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7132022
Preview
| Coordinates | 7132022.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H0.25 F4 N4 O6 |
|---|---|
| Calculated formula | C32 H9 F4 N4 O6 |
| SMILES | O1c2c(Oc3c1c1OC[C@]4(O)[C@@H](c5c(cc6Oc7c(Oc6c5)c(c(F)c(F)c7C#N)C#N)C4)c1cc3)c(c(F)c(F)c2C#N)C#N |
| Title of publication | V-shaped chiral hosts based on π-extended hematoxylin |
| Authors of publication | Ma, Mingfang; Dong, Liuyang; Luo, Bo; Hao, Aiyou; Xing, Pengyao |
| Journal of publication | Chemical Communications |
| Year of publication | 2023 |
| a | 8.4673 ± 0.0003 Å |
| b | 11.7335 ± 0.0006 Å |
| c | 28.0005 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2781.88 ± 0.19 Å3 |
| Cell temperature | 173 ± 0.1 K |
| Ambient diffraction temperature | 173 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1581 |
| Residual factor for significantly intense reflections | 0.141 |
| Weighted residual factors for significantly intense reflections | 0.3637 |
| Weighted residual factors for all reflections included in the refinement | 0.3817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.53 |
| 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 |
|---|---|---|---|
| 285790 (current) | 2023-08-17 | cif/ Adding structures of 7132022 via cif-deposit CGI script. |
7132022.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.