Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108213
Preview
| Coordinates | 2108213.cif |
|---|---|
| Structure factors | 2108213.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H44 N6 O8 |
|---|---|
| Calculated formula | C44 H44 N6 O8 |
| SMILES | c1nc2cc(c(cc2c(n1)Nc1cc(ccc1)C#C)OC)OC.C(=O)(CCCCCCC(=O)O)O.c1nc2cc(c(cc2c(n1)Nc1cc(ccc1)C#C)OC)OC |
| Title of publication | Using structural mimics for accessing and exploring structural landscapes of poorly soluble molecular solids |
| Authors of publication | Perera, Manomi D.; Sinha, Abhijeet S.; Aakeröy, Christer B. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 42 - 48 |
| a | 7.889 ± 0.004 Å |
| b | 9.157 ± 0.004 Å |
| c | 14.832 ± 0.007 Å |
| α | 86.153 ± 0.019° |
| β | 83.38 ± 0.02° |
| γ | 69.517 ± 0.018° |
| Cell volume | 996.6 ± 0.8 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 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 | 0.0832 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1235 |
| Weighted residual factors for all reflections included in the refinement | 0.151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108213.cif 2108213.hkl |
| 219800 | 2019-10-28 | cif/2 Fixing Z values and formulae |
2108213.cif 2108213.hkl |
| 206006 | 2018-02-01 | cif/ hkl/ Adding structures of 2108210, 2108211, 2108212, 2108213, 2108214 via cif-deposit CGI script. |
2108213.cif 2108213.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.