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Information card for entry 2101968
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| Coordinates | 2101968.cif |
|---|---|
| Structure factors | 2101968.hkl |
| Original IUCr paper | HTML |
| Formula | C35 H78 N6 O13 |
|---|---|
| Calculated formula | C35 H78 N6 O13 |
| SMILES | C(=O)(N)N.C(=O)(N)N.C(=O)([O-])c1cc(cc(c1)C(=O)[O-])C(=O)O.O.O.O.O.O.[N+](CCC)(CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC |
| Title of publication | Channel- and layer-type anionic host structures in inclusion compounds of urea, tetraalkylammonium terephthalate/trimesate and water |
| Authors of publication | Feng Xue; Thomas C. W. Mak |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 1 |
| Pages of publication | 142 - 154 |
| a | 16.467 ± 0.003 Å |
| b | 33.109 ± 0.008 Å |
| c | 8.344 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4549.2 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1692 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for all reflections included in the refinement | 0.1732 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.