Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7250209
Preview
| Coordinates | 7250209.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H35 N5 O4 S |
|---|---|
| Calculated formula | C27 H35 N5 O4 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 | 7.9585 ± 0.0006 Å |
| b | 9.7595 ± 0.0008 Å |
| c | 18.6559 ± 0.0016 Å |
| α | 81.61 ± 0.004° |
| β | 88.461 ± 0.004° |
| γ | 83.493 ± 0.003° |
| Cell volume | 1424.2 ± 0.2 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 | 0.1098 |
| Residual factor for significantly intense reflections | 0.0955 |
| Weighted residual factors for significantly intense reflections | 0.1957 |
| Weighted residual factors for all reflections included in the refinement | 0.2012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.177 |
| 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. |
7250209.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.