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Information card for entry 4067626
Preview
| Coordinates | 4067626.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H31 B F3 N8 O4 P S W |
|---|---|
| Calculated formula | C21 H31 B F3 N8 O4 P S W |
| SMILES | [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C=CCC([CH]3=1)=[N+](C)C.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Single and Double Electrophilic Addition Reactions to the Aniline Ring Promoted by a Tungsten π-Base |
| Authors of publication | Salomon, Rebecca J.; Todd, Michael A.; Sabat, Michal; Myers, William H.; Harman, W. Dean |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 4 |
| Pages of publication | 707 |
| a | 8.3085 ± 0.0001 Å |
| b | 12.2187 ± 0.0001 Å |
| c | 14.4688 ± 0.0001 Å |
| α | 93.2828 ± 0.0004° |
| β | 98.3464 ± 0.0004° |
| γ | 94.3924 ± 0.0004° |
| Cell volume | 1445.55 ± 0.02 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.027 |
| Residual factor for significantly intense reflections | 0.0192 |
| Weighted residual factors for significantly intense reflections | 0.0456 |
| Weighted residual factors for all reflections included in the refinement | 0.0709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.222 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178567 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/76. |
4067626.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 {}' |
4067626.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067626.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067626.cif |
| 34251 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067626, 4067627 via cif-deposit CGI script. |
4067626.cif |
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Users of the data should acknowledge the original authors of the
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