Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7250208
Preview
| Coordinates | 7250208.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27.5 H32 N6 O6.5 S |
|---|---|
| Calculated formula | C26 H28 N6 O6 S |
| Title of publication | New Salt-solvates of Mirabegron: a combined experimental and computational study |
| Authors of publication | Prohens, Rafel; Barbas, Rafael; Barceló-Oliver, Miquel; Frontera, Antonio |
| Journal of publication | CrystEngComm |
| Year of publication | 2025 |
| a | 7.0067 ± 0.0009 Å |
| b | 11.6243 ± 0.0015 Å |
| c | 17.481 ± 0.002 Å |
| α | 100.627 ± 0.005° |
| β | 97.557 ± 0.005° |
| γ | 98.458 ± 0.005° |
| Cell volume | 1365.6 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0927 |
| Residual factor for significantly intense reflections | 0.0889 |
| Weighted residual factors for significantly intense reflections | 0.1985 |
| Weighted residual factors for all reflections included in the refinement | 0.2001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.296 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298676 (current) | 2025-04-02 | cif/ Adding structures of 7250208, 7250209, 7250210 via cif-deposit CGI script. |
7250208.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.