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Information card for entry 3500062
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| Coordinates | 3500062.cif |
|---|
| Formula | C10 H16 N6 S |
|---|---|
| Calculated formula | C10 H16 N6 S |
| Title of publication | Rietveld refinement of the crystal structure of cimetidine from synchrotron data |
| Authors of publication | Armel Le Bail |
| Journal of publication | Personal communication to COD |
| Year of publication | 2016 |
| a | 10.69885 ± 0.00007 Å |
| b | 18.81823 ± 0.00013 Å |
| c | 6.82475 ± 0.00004 Å |
| α | 90° |
| β | 111.285 ± 0.0003° |
| γ | 90° |
| Cell volume | 1280.32 ± 0.015 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor R(I) for significantly intense reflections | 5.8449 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.52904 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189300 (current) | 2016-12-21 | cif/ Adding structures of 3500062 via cif-deposit CGI script. |
3500062.cif |
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Users of the data should acknowledge the original authors of the
structural data.