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Information card for entry 2019371
Preview
| Coordinates | 2019371.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetrabutylammonium Tetrabutylborate |
|---|---|
| Formula | C32 H72 B N |
| Calculated formula | C32 H72 B N |
| SMILES | CCCC[B-](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC |
| Title of publication | Comparative refinement of correct and incorrect structural models of tetrabutylammonium tetrabutylborate – pitfalls arising from poor-quality data |
| Authors of publication | Stilinović, Vladimir; Kaitner, Branko |
| Journal of publication | Acta Crystallographica Section A Foundations of Crystallography |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | 441 - 445 |
| a | 18.958 ± 0.005 Å |
| b | 18.958 ± 0.005 Å |
| c | 10.624 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3818 ± 2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.3277 |
| Residual factor for significantly intense reflections | 0.0807 |
| Weighted residual factors for significantly intense reflections | 0.1944 |
| Weighted residual factors for all reflections included in the refinement | 0.2554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.744 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019371.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019371.cif |
| 99304 | 2014-01-30 | cif/ Adding structures of 2019370, 2019371 via cif-deposit CGI script. |
2019371.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.