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Information card for entry 1547425
Preview
| Coordinates | 1547425.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H12 N4 O2 S |
|---|---|
| Calculated formula | C11 H12 N4 O2 S |
| SMILES | S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N)cc1 |
| Title of publication | Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics |
| Authors of publication | Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben |
| Journal of publication | Molecular Pharmaceutics |
| Year of publication | 2015 |
| Journal volume | 12 |
| Pages of publication | 3735 - 3748 |
| a | 14.495 ± 0.0001 Å |
| b | 8.2094 ± 0.0001 Å |
| c | 21.9489 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2611.81 ± 0.05 Å3 |
| Cell temperature | 270 K |
| Ambient diffraction temperature | 270 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0702 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1123 |
| Weighted residual factors for all reflections included in the refinement | 0.1292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547425.cif |
| 201427 | 2017-09-28 | cif/ Adding structures of 1547425 via cif-deposit CGI script. |
1547425.cif |
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Users of the data should acknowledge the original authors of the
structural data.