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Information card for entry 2108012
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| Coordinates | 2108012.cif |
|---|---|
| Structure factors | 2108012.hkl |
| Original paper (by DOI) | HTML |
| Common name | l-leucine at 120 K |
|---|---|
| Chemical name | 2-amino-4-methylpentanoic acid |
| Formula | C6 H13 N O2 |
| Calculated formula | C6 H13 N O2 |
| SMILES | C(=O)([O-])[C@@H]([NH3+])CC(C)C |
| Title of publication | Accurate hydrogen parameters for the amino acid <small>L</small>-leucine |
| Authors of publication | Binns, Jack; Parsons, Simon; McIntyre, Garry J. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 6 |
| Pages of publication | 885 - 892 |
| a | 9.562 ± 0.002 Å |
| b | 5.301 ± 0.001 Å |
| c | 14.519 ± 0.003 Å |
| α | 90° |
| β | 94.2 ± 0.02° |
| γ | 90° |
| Cell volume | 734 ± 0.3 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1183 |
| Residual factor for significantly intense reflections | 0.079 |
| Weighted residual factors for significantly intense reflections | 0.1525 |
| Weighted residual factors for all reflections included in the refinement | 0.1713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| Diffraction radiation wavelength | 0.8 Å |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188819 (current) | 2016-12-02 | cif/ hkl/ Adding structures of 2108011, 2108012 via cif-deposit CGI script. |
2108012.cif 2108012.hkl |
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