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Information card for entry 2310146
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Coordinates | 2310146.cif |
---|---|
Original IUCr paper | HTML |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2310146.html
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