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Information card for entry 7112560
Preview
| Coordinates | 7112560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H28 Li N3 |
|---|---|
| Calculated formula | C16 H28 Li N3 |
| SMILES | [Li]12([N]3(C)Cc4ccccc4C2C3)[N](C)(C)CC[N]1(C)C |
| Title of publication | Direct benzylic metalation of a phenethylamine derivative: potassium as the key to both generation and stabilization of a labile anion. |
| Authors of publication | Unkelbach, Christian; Rosenbaum, Hannah S.; Strohmann, Carsten |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2012 |
| Journal volume | 48 |
| Journal issue | 86 |
| Pages of publication | 10612 - 10614 |
| a | 11.9709 ± 0.0007 Å |
| b | 8.4897 ± 0.0005 Å |
| c | 16.7872 ± 0.0011 Å |
| α | 90° |
| β | 104.66 ± 0.006° |
| γ | 90° |
| Cell volume | 1650.53 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0831 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.0797 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180239 (current) | 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 7/11/25. |
7112560.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7112560.cif |
| 110819 | 2014-04-20 | cif/ Adding structures of 7112558, 7112559, 7112560, 7112561, 7112562 via cif-deposit CGI script. |
7112560.cif |
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