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Information card for entry 7011857
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| Coordinates | 7011857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [NEt4]+[2-Ph-closo-2-CB6H6]- |
|---|---|
| Formula | C15 H31 B6 N |
| Calculated formula | C15 H31 B6 N |
| SMILES | [C]123(c4ccccc4)[BH]456[BH]71[BH]14[BH]45[BH]26[BH]3714.C(C)[N+](CC)(CC)CC |
| Title of publication | Monocarbaborane anion chemistry. The substantiation of the C-arylated [PhCB6H6]‒ seven-vertex closo cluster anion by single-crystal synchrotron X-ray diffraction analysis |
| Authors of publication | Franken, Andreas; Ormsby, Daniel L.; Kilner, Colin A.; Clegg, William; Thornton-Pett, Mark; Kennedy, John D. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2002 |
| Journal issue | 14 |
| Pages of publication | 2807 |
| a | 14.438 ± 0.003 Å |
| b | 15.762 ± 0.003 Å |
| c | 16.877 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3840.7 ± 1.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0807 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.1792 |
| Weighted residual factors for all reflections included in the refinement | 0.1877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.6883 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179822 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/18. |
7011857.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7011857.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7011857.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7011857.cif |
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