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Information card for entry 7251235
Preview
| Coordinates | 7251235.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C112 H128 N24 O24 |
|---|---|
| Calculated formula | C112 H128 N24 O24 |
| Title of publication | Spectroscopic investigations of a pharmaceutical solid form analogue: pyrimethanil L-tartrate hemi-cocrystal |
| Authors of publication | Dosanjh, Ramandeep; Patterson, Adam; Harris, Joe; Wilson, Claire; Gutmann, Matthias J.; Collier, Paul; Hyde, Tim; Johnson, Timothy; York, Andy; Parker, Stewart F.; Lennon, David |
| Journal of publication | Physical Chemistry Chemical Physics |
| Year of publication | 2025 |
| a | 18.791 ± 0.003 Å |
| b | 16.407 ± 0.002 Å |
| c | 8.6453 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2665.4 ± 0.7 Å3 |
| Cell temperature | 283.15 K |
| Ambient diffraction temperature | 283.15 K |
| Number of distinct elements | 4 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.1005 |
| Residual factor for significantly intense reflections | 0.0957 |
| Weighted residual factors for significantly intense reflections | 0.2279 |
| Weighted residual factors for all reflections included in the refinement | 0.2343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | neutrons |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 303222 (current) | 2025-11-07 | cif/ Adding structures of 7251235, 7251236 via cif-deposit CGI script. |
7251235.cif |
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Users of the data should acknowledge the original authors of the
structural data.