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Information card for entry 7250210
Preview
| Coordinates | 7250210.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H34 N6 O7 S |
|---|---|
| Calculated formula | C29 H34 N6 O7 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 | 10.6139 ± 0.0006 Å |
| b | 13.0164 ± 0.0011 Å |
| c | 13.2023 ± 0.0008 Å |
| α | 111.948 ± 0.003° |
| β | 95.785 ± 0.002° |
| γ | 114.007 ± 0.002° |
| Cell volume | 1475 ± 0.18 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 | 0.0925 |
| Residual factor for significantly intense reflections | 0.0881 |
| Weighted residual factors for significantly intense reflections | 0.1976 |
| Weighted residual factors for all reflections included in the refinement | 0.2 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| 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. |
7250210.cif |
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Users of the data should acknowledge the original authors of the
structural data.