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Information card for entry 2240060
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| Coordinates | 2240060.cif |
|---|---|
| Structure factors | 2240060.hkl |
| Original IUCr paper | HTML |
| Common name | <i>tert</i>-Butyl-<i>N</i>-phenylcarbonitrilium tetrachloridoaluminate |
|---|---|
| Chemical name | 2,2-Dimethyl-<i>N</i>-phenylpropanenitrilium tetrachloridoaluminate |
| Formula | C11 H14 Al Cl4 N |
| Calculated formula | C11 H14 Al Cl4 N |
| SMILES | [Al](Cl)(Cl)(Cl)[Cl-].C(C(C)(C)C)#[N+]c1ccccc1 |
| Title of publication | Crystal structure of <i>tert</i>-butyl-<i>N</i>-phenylcarbonitrilium tetrachloridoaluminate |
| Authors of publication | van Dijk, Tom; Zant, Dirk W.; Wolf, Robert; Lammertsma, Koop; Slootweg, J. Chris |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 331 - 333 |
| a | 6.4531 ± 0.0006 Å |
| b | 13.6967 ± 0.0013 Å |
| c | 17.9352 ± 0.0017 Å |
| α | 90° |
| β | 93.636 ± 0.001° |
| γ | 90° |
| Cell volume | 1582 ± 0.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0409 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.0808 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240060.cif 2240060.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240060.cif 2240060.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240060.cif 2240060.hkl |
| 125272 | 2014-10-12 | cif/ hkl/ Adding structures of 2240060 via cif-deposit CGI script. |
2240060.cif 2240060.hkl |
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