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Information card for entry 7204081
Preview
| Coordinates | 7204081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H28 B N |
|---|---|
| Calculated formula | C30 H28 B N |
| SMILES | [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1cccc[n+]1C |
| Title of publication | The complexation of tetraphenylborate with organic N-heteroaromatic cations |
| Authors of publication | Kiviniemi, Sari; Nissinen, Maija; Alaviuhkola, Terhi; Rissanen, Kari; Pursiainen, Jouni |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
| Year of publication | 2001 |
| Journal issue | 12 |
| Pages of publication | 2364 |
| a | 16.148 ± 0.0005 Å |
| b | 10.2577 ± 0.0003 Å |
| c | 13.9283 ± 0.0004 Å |
| α | 90° |
| β | 92.572 ± 0.002° |
| γ | 90° |
| Cell volume | 2304.78 ± 0.12 Å3 |
| Cell temperature | 173 ± 0.2 K |
| Ambient diffraction temperature | 173 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7204081.cif |
| 180371 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/40. |
7204081.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7204081.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204081.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204081.cif |
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Users of the data should acknowledge the original authors of the
structural data.