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Information card for entry 7113866
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| Coordinates | 7113866.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | complex 2 |
|---|---|
| Formula | C23 H11 B F15 N |
| Calculated formula | C23 H11 B F15 N |
| SMILES | [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)[NH]1CCCCC1 |
| Title of publication | Intra- and inter-molecular C‒H⋯F‒C and N‒H⋯F‒C hydrogen bonding in secondary amine adducts of B(C6F5)3: relevance to key interactions in alkene polymerisation catalysis |
| Authors of publication | Mountford, Andrew J.; Hughes, David L.; Lancaster, Simon J. |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2003 |
| Journal issue | 17 |
| Pages of publication | 2148 - 2149 |
| a | 10.186 ± 0.002 Å |
| b | 13.026 ± 0.003 Å |
| c | 17.501 ± 0.004 Å |
| α | 90° |
| β | 96.63 ± 0.03° |
| γ | 90° |
| Cell volume | 2306.6 ± 0.9 Å3 |
| Cell temperature | 140 ± 1 K |
| Ambient diffraction temperature | 140 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0354 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0736 |
| Weighted residual factors for all reflections included in the refinement | 0.0752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Duplicate of | 7103875 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210457 (current) | 2018-09-05 | cif/7/ Updating bibliography in entries 7103874-7103875, 7113865-7113866. Marking entries 7113865-7113866 as duplicates of entries 7103874-7103875. |
7113866.cif |
| 180252 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/38. |
7113866.cif |
| 115317 | 2014-06-03 | cif/ Adding structures of 7113865, 7113866 via cif-deposit CGI script. |
7113866.cif |
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Users of the data should acknowledge the original authors of the
structural data.