Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020588
Preview
| Coordinates | 2020588.cif |
|---|---|
| Structure factors | 2020588.hkl |
| Original IUCr paper | HTML |
| Common name | tryptaminium 3,5-dinitrobenzoate‒quinoline‒water (3/3/2/2) |
|---|---|
| Chemical name | Tryptaminium‒3,5-dinitrobenzoate‒quinoline‒water (3/3/2/2) |
| Formula | C69 H66 N14 O20 |
| Calculated formula | C69 H66 N14 O20 |
| SMILES | O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.[nH]1cc(c2ccccc12)CC[NH3+].[nH]1cc(c2ccccc12)CC[NH3+].[nH]1cc(c2ccccc12)CC[NH3+].n1cccc2ccccc12.n1cccc2ccccc12.O.O |
| Title of publication | Crystal structure and hydrogen bonding in the hydrated cocrystalline salt tryptaminium‒3,5-dinitrobenzoate‒quinoline‒water (3/3/2/2) |
| Authors of publication | Lynch, Daniel E.; Smith, Graham; Keene, Tony D.; Horton, Peter N. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 10 |
| Pages of publication | 738 - 742 |
| a | 14.521 ± 0.0008 Å |
| b | 15.5102 ± 0.0009 Å |
| c | 15.6438 ± 0.0009 Å |
| α | 80.506 ± 0.005° |
| β | 88.951 ± 0.005° |
| γ | 70.168 ± 0.005° |
| Cell volume | 3266.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2187 |
| Residual factor for significantly intense reflections | 0.0808 |
| Weighted residual factors for significantly intense reflections | 0.1409 |
| Weighted residual factors for all reflections included in the refinement | 0.1914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187989 (current) | 2016-11-06 | cif/ Updating files of 2020588 Original log message: Adding full bibliography for 2020588.cif. |
2020588.cif 2020588.hkl |
| 186747 | 2016-09-24 | cif/ hkl/ Adding structures of 2020588 via cif-deposit CGI script. |
2020588.cif 2020588.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.