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Information card for entry 2108891
Preview
| Coordinates | 2108891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | glycolaldehyde ammonia |
|---|---|
| Formula | C6 H12 N3 O3 |
| Calculated formula | C6 H12 N3 O3 |
| SMILES | [C@@H]1(N[C@H](N[C@H](N1)CO)CO)CO |
| Title of publication | A previously unknown cyclic alkanolamine and molecular ranking using the pair distribution function |
| Authors of publication | Gallo, Gianpiero; Terban, Maxwell W.; Moudrakovski, Igor; Huber, Tatjana; Etter, Martin; Ernst, Martin; Hinrichsen, Bernd; Dinnebier, Robert E. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 6 |
| Pages of publication | 986 - 995 |
| a | 12.1054 ± 0.0002 Å |
| b | 13.5537 ± 0.0002 Å |
| c | 5.20741 ± 0.00008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 854.4 ± 0.02 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 40 |
| Hermann-Mauguin space group symbol | A m a 2 |
| Hall space group symbol | A 2 -2a |
| RFsqd | 0.053 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5406 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271660 (current) | 2022-01-01 | cif/ hkl/ Adding structures of 2108891 via cif-deposit CGI script. |
2108891.cif |
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