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Information card for entry 2105244
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Coordinates | 2105244.cif |
---|---|
Original IUCr paper | HTML |
Formula | C12 H19 N O7 |
---|---|
Calculated formula | C12 H19 N O7 |
SMILES | OC(=O)CC(O)C(=O)[O-].Oc1ccc(cc1)CC[NH3+].O |
Title of publication | 42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation |
Authors of publication | Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A. |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 4 |
Pages of publication | 453 - 464 |
a | 7.636 ± 0.0003 Å |
b | 30.0364 ± 0.0013 Å |
c | 6.2787 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1440.07 ± 0.1 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 4 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0405 |
Residual factor for significantly intense reflections | 0.0302 |
Weighted residual factors for significantly intense reflections | 0.0577 |
Weighted residual factors for all reflections included in the refinement | 0.0593 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.897 |
Diffraction radiation wavelength | 0.71073 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/2105244.html
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Users of the data should acknowledge the original authors of the
structural data.