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Information card for entry 1519908
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Coordinates | 1519908.cif |
---|
Chemical name | 1,3-diammoniumpropane DL-tartrate |
---|---|
Formula | C7 H16 N2 O6 |
Calculated formula | C7 H16 N2 O6 |
SMILES | O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-].[NH3+]CCC[NH3+].O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[NH3+]CCC[NH3+] |
Title of publication | 1,3-Diammoniumpropane DL-tartrate |
Authors of publication | Callear, Samantha K.; Hursthouse, Michael B.; Threlfall, Terence L. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2008 |
Pages of publication | 585 |
a | 8.819 ± 0.0019 Å |
b | 13.1 ± 0.005 Å |
c | 8.3959 ± 0.0019 Å |
α | 90° |
β | 97.52 ± 0.03° |
γ | 90° |
Cell volume | 961.6 ± 0.5 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.0626 |
Residual factor for significantly intense reflections | 0.0514 |
Weighted residual factors for significantly intense reflections | 0.1294 |
Weighted residual factors for all reflections included in the refinement | 0.1366 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/1519908.html
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