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Information card for entry 4078154
Preview
| Coordinates | 4078154.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C31 H26 N2 O |
|---|---|
| Calculated formula | C31 H26 N2 O |
| SMILES | C(=C(C(=O)Nc1c(cccc1C)C)\c1ccccc1)(c1ccccc1CC#N)\c1ccccc1 |
| Title of publication | Sequential Insertion of Alkynes and CO or Isocyanides into the Pd–C Bond of Cyclopalladated Phenylacetamides. Synthesis of Eight-Membered Palladacycles, Benzo[d]azocine-2,4(1H,3H)-diones, and Highly Functionalized Acrylonitrile and Acrylamide Derivatives |
| Authors of publication | Frutos-Pedreño, Roberto; González-Herrero, Pablo; Vicente, José; Jones, Peter G. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 8 |
| Pages of publication | 3361 |
| a | 15.4806 ± 0.0005 Å |
| b | 8.6812 ± 0.0003 Å |
| c | 18.5378 ± 0.0006 Å |
| α | 90° |
| β | 106.395 ± 0.004° |
| γ | 90° |
| Cell volume | 2390 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0579 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.926 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4078154.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4078154.cif |
| 178670 | 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 4/07/81. |
4078154.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 {}' |
4078154.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078154.cif |
| 57729 | 2012-05-18 | cif/ Adding structures of 4078150, 4078151, 4078152, 4078153, 4078154, 4078155 via cif-deposit CGI script. |
4078154.cif |
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Users of the data should acknowledge the original authors of the
structural data.