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Information card for entry 7012320
Preview
| Coordinates | 7012320.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H10 B F15 N2 |
|---|---|
| Calculated formula | C24 H10 B F15 N2 |
| SMILES | [n]1(cn(c(c1C)C)C)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Tris(pentafluorophenyl)borane adducts of substituted imidazoles: conformational features and chemical behavior upon deprotonation |
| Authors of publication | Vagedes, Dominik; Erker, Gerhard; Kehr, Gerald; Bergander, Klaus; Kataeva, Olga; Fröhlich, Roland; Grimme, Stefan; Mück-Lichtenfeld, Christian |
| Journal of publication | Dalton Transactions |
| Year of publication | 2003 |
| Journal issue | 7 |
| Pages of publication | 1337 |
| a | 9.791 ± 0.001 Å |
| b | 19.826 ± 0.001 Å |
| c | 12.529 ± 0.001 Å |
| α | 90° |
| β | 102.24 ± 0.01° |
| γ | 90° |
| Cell volume | 2376.8 ± 0.3 Å3 |
| Cell temperature | 198 ± 2 K |
| Ambient diffraction temperature | 198 ± 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 | 0.0869 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7012320.cif |
| 213973 | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7012320.cif |
| 179827 | 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 7/01/23. |
7012320.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012320.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012320.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012320.cif |
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