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Information card for entry 1552864
Preview
| Coordinates | 1552864.cif |
|---|---|
| Structure factors | 1552864.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis{[2-(4-hydroxy-1<i>H</i>-indol-3-yl)ethyl]bis(propan-2-yl)azanium} but-2-enedioate tetrahydrate |
|---|---|
| Formula | C18 H30 N2 O5 |
| Calculated formula | C18 H30 N2 O5 |
| Title of publication | Bis(4-hydroxy-<i>N</i>,<i>N</i>-di-<i>n</i>-propyltryptammonium) fumarate tetrahydrate |
| Authors of publication | Chadeayne, Andrew R.; Pham, Duyen N. K.; Golen, James A.; Manke, David R. |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 11 |
| Pages of publication | x191469 |
| a | 8.3495 ± 0.0008 Å |
| b | 12.5138 ± 0.0011 Å |
| c | 18.6631 ± 0.0017 Å |
| α | 90° |
| β | 100.902 ± 0.003° |
| γ | 90° |
| Cell volume | 1914.8 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0694 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1123 |
| Weighted residual factors for all reflections included in the refinement | 0.1275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1552864.cif 1552864.hkl |
| 227697 | 2019-11-13 | cif/ hkl/ Adding structures of 1552864 via cif-deposit CGI script. |
1552864.cif 1552864.hkl |
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Users of the data should acknowledge the original authors of the
structural data.