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Information card for entry 2310146
Preview
| Coordinates | 2310146.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | glycylglycine |
|---|---|
| Chemical name | 2-[(2-Aminoacetyl)amino]acetic acid |
| Formula | C4 H8 N2 O3 |
| Calculated formula | C4 H8 N2 O3 |
| SMILES | C(C(=O)NCC(=O)[O-])[NH3+] |
| Title of publication | Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density |
| Authors of publication | Dos Santos, Leonardo H. R.; Genoni, Alessandro; Macchi, Piero |
| Journal of publication | Acta Crystallographica Section A |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 532 - 551 |
| a | 7.9798 ± 0.0001 Å |
| b | 9.5201 ± 0.0001 Å |
| c | 7.7643 ± 0.0001 Å |
| α | 90° |
| β | 106.151 ± 0.001° |
| γ | 90° |
| Cell volume | 566.562 ± 0.012 Å3 |
| Cell temperature | 100.1 ± 0.5 K |
| Ambient diffraction temperature | 100.1 ± 0.5 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 | 0.029 |
| Residual factor for significantly intense reflections | 0.017 |
| Weighted residual factors for all reflections included in the refinement | 0.034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.804 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2310146.cif |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2310146.cif |
| 128078 | 2014-12-04 | cif/ Updating files of 2310146 Original log message: Adding full bibliography for 2310146.cif. |
2310146.cif |
| 125651 | 2014-10-22 | cif/ hkl/ Adding structures of 2310146 via cif-deposit CGI script. |
2310146.cif |
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Users of the data should acknowledge the original authors of the
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