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Information card for entry 2021107
Preview
| Coordinates | 2021107.cif |
|---|---|
| Structure factors | 2021107.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,7,10-Tris(carbamoylmethyl)-1-(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-ium dihydrate |
|---|---|
| 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 | 9.7361 ± 0.0004 Å |
| b | 13.7118 ± 0.0005 Å |
| c | 16.1437 ± 0.0007 Å |
| α | 90° |
| β | 92.249 ± 0.003° |
| γ | 90° |
| Cell volume | 2153.52 ± 0.15 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 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 | 0.0744 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207538 (current) | 2018-04-30 | cif/ hkl/ Adding structures of 2021107, 2021108 via cif-deposit CGI script. |
2021107.cif 2021107.hkl |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.