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Information card for entry 2021807
Preview
| Coordinates | 2021807.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H35 N7 O7 |
|---|---|
| Calculated formula | C16 H35 N7 O7 |
| SMILES | O=C([O-])C[NH+]1CCN(CCN(CCN(CC1)CC(=O)N)CC(=O)N)CC(=O)N.O.O |
| Title of publication | Crystal structures of two polymorphic forms of DOTAM-mono-acid dihydrate |
| Authors of publication | Jurek, Paul; Kiefer, Garry E.; Fronczek, Frank R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 542 - 547 |
| a | 8.8624 ± 0.0002 Å |
| b | 15.0884 ± 0.0003 Å |
| c | 16.7029 ± 0.0004 Å |
| α | 90° |
| β | 95.302 ± 0.002° |
| γ | 90° |
| Cell volume | 2223.95 ± 0.09 Å3 |
| Cell temperature | 299 ± 1 K |
| Ambient diffraction temperature | 299 ± 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 | 0.0945 |
| Residual factor for significantly intense reflections | 0.0879 |
| Weighted residual factors for significantly intense reflections | 0.2618 |
| Weighted residual factors for all reflections included in the refinement | 0.2702 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223400 (current) | 2019-11-06 | cif/ hkl/ Adding structures of 2021807 via cif-deposit CGI script. |
2021807.cif |
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Users of the data should acknowledge the original authors of the
structural data.