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Information card for entry 1520164
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| Coordinates | 1520164.cif |
|---|
| Chemical name | DL-tartaric acid & 1,1,3,3-tetramethylbutylamine |
|---|---|
| Formula | C20 H48 N2 O8 |
| Calculated formula | C20 H48 N2 O8 |
| SMILES | O[C@H](C(=O)[O-])[C@H](O)C(=O)[O-].O.O.[NH3+]C(CC(C)(C)C)(C)C.[NH3+]C(CC(C)(C)C)(C)C.O[C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-].O.O.[NH3+]C(CC(C)(C)C)(C)C.[NH3+]C(CC(C)(C)C)(C)C |
| Title of publication | Di-1,1,3,3-tetramethylbutylammonium DL-tartrate dihydrate |
| Authors of publication | Callear, Samantha K.; Hursthouse, Michael B.; Coles, Simon J. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2008 |
| Pages of publication | 503 |
| a | 8.3059 ± 0.0004 Å |
| b | 10.8568 ± 0.0008 Å |
| c | 15.6687 ± 0.0011 Å |
| α | 71.627 ± 0.003° |
| β | 77.606 ± 0.004° |
| γ | 81.799 ± 0.004° |
| Cell volume | 1305.36 ± 0.15 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2055 |
| Residual factor for significantly intense reflections | 0.1202 |
| Weighted residual factors for significantly intense reflections | 0.2302 |
| Weighted residual factors for all reflections included in the refinement | 0.2818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198673 (current) | 2017-07-12 | cif/1/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 1502971, 1503489, 1503704, 1504813, 1520164, 1520363, 1520459, 1520462, 1520466, 1529588, 1530156, 1534213, 1534272, 1534273, 1534274, 1535498, 1535538, 1535541, 1535559, 1535777, 1535785, 1535858, 1535862, 1535947, 1540772, 1540822, 1540823, 1540910, 1541006, 1541127, 1541351, 1541503, 1541579, 1546458. |
1520164.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1520164.cif |
| 137610 | 2015-06-01 | cif/ Adding structures of 1520164 via cif-deposit CGI script. |
1520164.cif |
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