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Information card for entry 4077301
Preview
| Coordinates | 4077301.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H31 Br Ni P2 |
|---|---|
| Calculated formula | C39 H31 Br Ni P2 |
| SMILES | Br[Ni]12[P](Cc3c(cccc3)C2=C([P]1(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Regioselectivities of the Insertion Reactions of Unsymmetrical Alkynes with the Nickelacycles [NiBr(C6H4CH2PPh2-2)(L)] (L = Tertiary Phosphine) |
| Authors of publication | Edwards, Alison J.; Macgregor, Stuart A.; Rae, A. David; Wenger, Eric; Willis, Anthony C. |
| Journal of publication | Organometallics |
| Year of publication | 2001 |
| Journal volume | 20 |
| Journal issue | 13 |
| Pages of publication | 2864 |
| a | 10.87 ± 0.003 Å |
| b | 22.707 ± 0.004 Å |
| c | 13.162 ± 0.003 Å |
| α | 90° |
| β | 96.32 ± 0.02° |
| γ | 90° |
| Cell volume | 3229 ± 1.3 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296.2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1251 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for all reflections | 0.0653 |
| Weighted residual factors for all reflections included in the refinement | 0.0536 |
| Goodness-of-fit parameter for all reflections | 1.371 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.613 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4077301.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 {}' |
4077301.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4077301.cif |
| 54282 | 2012-04-24 | cif/ Adding structures of 4077299, 4077300, 4077301, 4077302, 4077303 via cif-deposit CGI script. |
4077301.cif |
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Users of the data should acknowledge the original authors of the
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