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Information card for entry 8000310
Preview
| Coordinates | 8000310.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | L-Alanine |
|---|---|
| Formula | C3 H7 N O2 |
| Calculated formula | C3 H7 N O2 |
| SMILES | [NH3+][C@@H](C)C(=O)[O-] |
| Title of publication | Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy. |
| Authors of publication | Malaspina, Lorraine A.; Wieduwilt, Erna K.; Bergmann, Justin; Kleemiss, Florian; Meyer, Benjamin; Ruiz-López, Manuel F; Pal, Rumpa; Hupf, Emanuel; Beckmann, Jens; Piltz, Ross O.; Edwards, Alison J.; Grabowsky, Simon; Genoni, Alessandro |
| Journal of publication | The journal of physical chemistry letters |
| Year of publication | 2019 |
| Pages of publication | 6973 - 6982 |
| a | 5.9587 ± 0.0002 Å |
| b | 12.2796 ± 0.0004 Å |
| c | 5.7876 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 423.48 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0198 |
| Residual factor for significantly intense reflections | 0.0198 |
| Weighted residual factors for all reflections | 0.0149 |
| Weighted residual factors for significantly intense reflections | 0.0149 |
| Weighted residual factors for all reflections included in the refinement | 0.065 |
| Goodness-of-fit parameter for all reflections | 2.0966 |
| Goodness-of-fit parameter for significantly intense reflections | 2.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000310.cif |
| 220570 | 2019-10-31 | cif/ Adding structures of 8000309, 8000310, 8000311 via cif-deposit CGI script. |
8000310.cif |
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.
Users of the data should acknowledge the original authors of the
structural data.