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Information card for entry 1517513
Preview
| Coordinates | 1517513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H11 F6 N4 P |
|---|---|
| Calculated formula | C13 H11 F6 N4 P |
| SMILES | [P](F)(F)(F)(F)(F)[F-].n1(cc[n+](c1)c1ncccc1)c1ncccc1 |
| Title of publication | Efficient epoxidation of propene using molecular catalysts |
| Authors of publication | Markovits, Iulius I. E.; Anthofer, Michael H.; Kolding, Helene; Cokoja, Mirza; Pöthig, Alexander; Raba, Andreas; Herrmann, Wolfgang A.; Fehrmann, Rasmus; Kühn, Fritz E. |
| Journal of publication | Catal. Sci. Technol. |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 11 |
| Pages of publication | 3845 |
| a | 6.2172 ± 0.0002 Å |
| b | 16.4455 ± 0.0005 Å |
| c | 7.0797 ± 0.0002 Å |
| α | 90° |
| β | 102.836 ± 0.001° |
| γ | 90° |
| Cell volume | 705.77 ± 0.04 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0282 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0681 |
| Weighted residual factors for all reflections included in the refinement | 0.0683 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517513.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
1517513.cif |
| 126315 | 2014-11-06 | cif/ Updating files of 1517513 Original log message: Adding full bibliography for 1517513.cif. |
1517513.cif |
| 122853 | 2014-09-06 | cif/ Adding structures of 1517513 via cif-deposit CGI script. |
1517513.cif |
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