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Information card for entry 2019728
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| Coordinates | 2019728.cif |
|---|---|
| Structure factors | 2019728.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetrabutylammonium tetrachloridoaluminate benzene hemisolvate |
|---|---|
| Formula | C19 H39 Al Cl4 N |
| Calculated formula | C19 H39 Al Cl4 N |
| SMILES | C(CCC)[N+](CCCC)(CCCC)CCCC.[Al](Cl)(Cl)(Cl)[Cl-].c1ccccc1 |
| Title of publication | Two ammonium tetrachloridoaluminate salts: how a twinned orthorhombic structure emulates a trigonal crystal system |
| Authors of publication | Tillmann, Jan; Lerner, Hans-Wolfram; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| a | 10.6887 ± 0.0005 Å |
| b | 13.8505 ± 0.0005 Å |
| c | 17.5554 ± 0.001 Å |
| α | 90° |
| β | 93.926 ± 0.004° |
| γ | 90° |
| Cell volume | 2592.9 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0627 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.1577 |
| Weighted residual factors for all reflections included in the refinement | 0.1616 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019728.cif 2019728.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019728.cif 2019728.hkl |
| 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. |
2019728.cif 2019728.hkl |
| 126575 | 2014-11-07 | cif/ hkl/ Adding structures of 2019728, 2019729 via cif-deposit CGI script. |
2019728.cif 2019728.hkl |
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Users of the data should acknowledge the original authors of the
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