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Information card for entry 1550649
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| Coordinates | 1550649.cif |
|---|---|
| Structure factors | 1550649.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[{μ~3~-2-[bis(2-hydroxyethyl)amino]ethan-1-ol}sodium] chloride] |
|---|---|
| Formula | C6 H15 Cl N Na O3 |
| Calculated formula | C6 H15 Cl N Na O3 |
| SMILES | [Na+].N(CCO)(CCO)CCO.[Cl-] |
| Title of publication | The sodium chloride complex <i>catena</i>-poly[[{μ~3~-2-[bis(2-hydroxyethyl)amino]ethan-1-ol}sodium] chloride], N(CH~2~CH~2~OH)~3~·NaCl |
| Authors of publication | Krabbe, Christina; Gock, Vinusuya; Lutter, Michael; Jurkschat, Klaus |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 2 |
| Pages of publication | x190238 |
| a | 7.7981 ± 0.001 Å |
| b | 7.2249 ± 0.0008 Å |
| c | 8.9956 ± 0.0011 Å |
| α | 90° |
| β | 110.38 ± 0.014° |
| γ | 90° |
| Cell volume | 475.09 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0532 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0412 |
| Weighted residual factors for all reflections included in the refinement | 0.0433 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.703 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213816 (current) | 2019-02-23 | cif/ hkl/ Adding structures of 1550649 via cif-deposit CGI script. |
1550649.cif 1550649.hkl |
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Users of the data should acknowledge the original authors of the
structural data.