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Information card for entry 4071522
Preview
| Coordinates | 4071522.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H31 I2 N3 O Pd |
|---|---|
| Calculated formula | C29 H31 I2 N3 O Pd |
| SMILES | [Pd](=C1N(C(Nc2c1cccc2)(C)CC(=O)C)c1c(cccc1C)C)(I)(I)C#[N]c1c(cccc1C)C |
| Title of publication | New Palladacycles Containing Terdentate [C,N,O]n−(n= 0, 1, 2) or Tetradentate [N,C,O,N′]n−(n= 1, 2) Ligands. The First 1,2-Dihydroquinazoline-4-yl Complexes |
| Authors of publication | Vicente, José; Chicote, María Teresa; Martínez-Martínez, Antonio Jesús; Jones, Peter G.; Bautista, Delia |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 13 |
| Pages of publication | 3254 |
| a | 9.8875 ± 0.0002 Å |
| b | 19.6683 ± 0.0004 Å |
| c | 16.0188 ± 0.0003 Å |
| α | 90° |
| β | 102.863 ± 0.001° |
| γ | 90° |
| Cell volume | 3037.01 ± 0.1 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.028 |
| Residual factor for significantly intense reflections | 0.0216 |
| Weighted residual factors for significantly intense reflections | 0.0507 |
| Weighted residual factors for all reflections included in the refinement | 0.0542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178604 (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 4/07/15. |
4071522.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 {}' |
4071522.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071522.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071522.cif |
| 43889 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071522 via cif-deposit CGI script. |
4071522.cif |
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Users of the data should acknowledge the original authors of the
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