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Information card for entry 4509815
Preview
| Coordinates | 4509815.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H13 N O2 |
|---|---|
| Calculated formula | C6 H13 N O2 |
| SMILES | [NH3+]C(C(=O)[O-])CCCC |
| Title of publication | The Elusive High Temperature Solid-State Structure ofd,l-Norleucine |
| Authors of publication | Coles, S. J.; Gelbrich, T.; Griesser, U. J.; Hursthouse, M. B.; Pitak, M.; Threlfall, T. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 11 |
| Pages of publication | 4610 |
| a | 16.513 ± 0.0008 Å |
| b | 4.774 ± 0.0002 Å |
| c | 9.9245 ± 0.0004 Å |
| α | 90° |
| β | 102.338 ± 0.003° |
| γ | 90° |
| Cell volume | 764.31 ± 0.06 Å3 |
| Cell temperature | 385 ± 2 K |
| Ambient diffraction temperature | 385 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0746 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1658 |
| Weighted residual factors for all reflections included in the refinement | 0.1818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509815.cif |
| 179634 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98. |
4509815.cif |
| 97511 | 2014-01-29 | cif/ Adding structures of 4509815 via cif-deposit CGI script. |
4509815.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.