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Information card for entry 4115019
Preview
| Coordinates | 4115019.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (dippe)Ni(eta-2-quinoline) |
|---|---|
| Formula | C23 H39 N Ni P2 |
| Calculated formula | C23 H39 N Ni P2 |
| SMILES | [Ni]12([P](C(C)C)(C(C)C)CC[P]1(C(C)C)C(C)C)[CH]1C=Nc3c([CH]2=1)cccc3 |
| Title of publication | Cleavage of Carbon-Carbon Bonds in Aromatic Nitriles Using Nickel(0) |
| Authors of publication | Juventino J. Garcia; Nicole M. Brunkan; William D. Jones |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 9547 - 9555 |
| a | 8.4904 ± 0.0004 Å |
| b | 15.7476 ± 0.0007 Å |
| c | 18.1259 ± 0.0009 Å |
| α | 91.141 ± 0.001° |
| β | 96.429 ± 0.001° |
| γ | 94.768 ± 0.001° |
| Cell volume | 2398.9 ± 0.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0741 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.0995 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| 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 |
|---|---|---|---|
| 178921 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/50. |
4115019.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 {}' |
4115019.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115019.cif |
| 68405 | 2012-10-26 | cif/ Adding structures of 4115019 via cif-deposit CGI script. |
4115019.cif |
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