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Information card for entry 2022221
Preview
| Coordinates | 2022221.cif |
|---|---|
| Structure factors | 2022221.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Sparteinium spiroborate ethanol monosolvate |
|---|---|
| Chemical name | 7-Aza-15-azoniatetracyclo[7.7.1.0^2,7^.0^10,15^]heptadecane 2,3,7,8-tetracarboxamido-1,4,6,9-tetraoxa-5λ^4^-boraspiro[4.4]nonane ethanol monosolvate |
| Formula | C25 H45 B N6 O9 |
| Calculated formula | C25 H45 B N6 O9 |
| SMILES | [B]12(O[C@@H](C(=O)N)[C@@H](O1)C(=O)N)O[C@@H](C(=O)N)[C@@H](O2)C(=O)N.OCC.N12CCCC[C@@H]1[C@H]1C[C@@H](C2)[C@H]2[NH+](CCCC2)C1 |
| Title of publication | Chiral anionic layers in tartramide spiroborate salts and variable solvation for [N<i>R</i>~4~][B(TarNH~2~)~2~] (<i>R</i> = Et, Pr or Bu) |
| Authors of publication | Soecipto, Aristyo; Wong, Lawrence W.-Y.; Sung, Herman H.-Y.; Williams, Ian D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 7 |
| Pages of publication | 695 - 705 |
| a | 10.41666 ± 0.00015 Å |
| b | 15.3809 ± 0.0002 Å |
| c | 18.0053 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2884.77 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0276 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0669 |
| Weighted residual factors for all reflections included in the refinement | 0.0678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2022221.cif 2022221.hkl |
| 255156 | 2020-08-07 | cif/ hkl/ Adding structures of 2022218, 2022219, 2022220, 2022221 via cif-deposit CGI script. |
2022221.cif 2022221.hkl |
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