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Information card for entry 4075516
Preview
| Coordinates | 4075516.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H29 B N7 O2 P W |
|---|---|
| Calculated formula | C20 H29 B N7 O2 P W |
| SMILES | [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C=CC(C(=O)[CH]3=1)CC |
| Title of publication | Common Electrophilic Addition Reactions at the Phenol Ring: The Chemistry of TpW(NO)(PMe3)(η2-phenol) |
| Authors of publication | Todd, Michael A.; Grachan, Melissa L.; Sabat, Michal; Myers, William H.; Harman, W. Dean |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 16 |
| Pages of publication | 3948 |
| a | 15.6626 ± 0.001 Å |
| b | 12.1938 ± 0.0007 Å |
| c | 13.3061 ± 0.0008 Å |
| α | 90° |
| β | 111.5 ± 0.001° |
| γ | 90° |
| Cell volume | 2364.5 ± 0.2 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.039 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.0786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178644 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/55. |
4075516.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 {}' |
4075516.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075516.cif |
| 49287 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4075516 via cif-deposit CGI script. |
4075516.cif |
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Users of the data should acknowledge the original authors of the
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