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Information card for entry 4340500
Preview
| Coordinates | 4340500.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 00344 |
|---|---|
| Formula | C26 H40 Cl2 Cu2 F12 N6 P2 |
| Calculated formula | C26 H40 Cl2 Cu2 F12 N6 P2 |
| SMILES | [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[Cu]123([Cl][Cu]45([Cl]1)[N]1(C)CCC[N]4(CCC1)Cc1[n]5cccc1)[N]1(C)CCC[N]2(CCC1)Cc1[n]3cccc1 |
| Title of publication | Enhanced Reactivity of Copper Catalysts for Olefin Aziridination by Manipulation of Ligand Denticity |
| Authors of publication | Halfen, Jason A.; Fox, Derek C.; Mehn, Mark P.; Que, Lawrence |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Journal issue | 20 |
| Pages of publication | 5060 |
| a | 22.017 ± 0.004 Å |
| b | 7.356 ± 0.001 Å |
| c | 23.263 ± 0.004 Å |
| α | 90° |
| β | 114.744 ± 0.003° |
| γ | 90° |
| Cell volume | 3421.7 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.0991 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1073 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179508 (current) | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/05. |
4340500.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4340500.cif |
| 120768 | 2014-07-25 | cif/ Adding structures of 4340500, 4340501 via cif-deposit CGI script. |
4340500.cif |
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Users of the data should acknowledge the original authors of the
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